CAS 95751-30-7|(2S)-3-hydroxy-2-[(2S)-3-(4-hydroxyphenyl)-2-{[(1S,4R,7S,12R,15R,18S,21R,24S,27R,30S,33R,36S,42S,45R,50S,53R,56S,59R,62S,65R,68R,75R,78S,81R,84S,89S,92S,95S)-42,62,75,78-tetrakis(4-am...

General Information

Structure

Molecular Formula

C₁₇₆H₂₇₇N₅₇O₅₅S₇

Molecular Mass

4295.88648

Exact Mass

4292.86755325

Charge

InChI

InChI=1S/C176H277N57O55S7/c1-81(2)58-106-149(263)213-110(62-91-67-191-80-197-91)152(266)215-112(64-127(183)246)156(270)231-135(85(8)240)170(284)219-114(69-234)157(271)200-95(36-25-54-192-174(185)186)138(252)196-68-130(249)199-96(32-17-21-50-177)139(253)222-120-75-291-295-79-124(226-159(273)116(71-236)218-167(281)132(82(3)4)228-155(269)113(65-128(184)247)216-169(283)134(84(7)239)230-154(268)108(59-88-28-13-12-14-29-88)210-145(259)102-44-47-129(248)198-102)166(280)232-137(87(10)242)172(286)233-136(86(9)241)171(285)220-115(70-235)158(272)204-98(34-19-23-52-179)141(255)206-104(45-48-131(250)251)147(261)225-122-77-292-290-74-119(223-143(257)99(35-20-24-53-180)201-140(254)97(33-18-22-51-178)203-153(267)111(63-126(182)245)214-148(262)105(49-57-289-11)208-162(120)276)161(275)205-101(38-27-56-194-176(189)190)144(258)224-121(164(278)211-107(60-89-39-41-92(243)42-40-89)150(264)221-118(73-238)173(287)288)76-293-294-78-123(163(277)207-103(43-46-125(181)244)146(260)202-100(142(256)209-106)37-26-55-193-175(187)188)227-168(282)133(83(5)6)229-160(274)117(72-237)217-151(265)109(212-165(122)279)61-90-66-195-94-31-16-15-30-93(90)94/h12-16,28-31,39-42,66-67,80-87,95-124,132-137,195,234-243H,17-27,32-38,43-65,68-79,177-180H2,1-11H3,(H2,181,244)(H2,182,245)(H2,183,246)(H2,184,247)(H,191,197)(H,196,252)(H,198,248)(H,199,249)(H,200,271)(H,201,254)(H,202,260)(H,203,267)(H,204,272)(H,205,275)(H,206,255)(H,207,277)(H,208,276)(H,209,256)(H,210,259)(H,211,278)(H,212,279)(H,213,263)(H,214,262)(H,215,266)(H,216,283)(H,217,265)(H,218,281)(H,219,284)(H,220,285)(H,221,264)(H,222,253)(H,223,257)(H,224,258)(H,225,261)(H,226,273)(H,227,282)(H,228,269)(H,229,274)(H,230,268)(H,231,270)(H,232,280)(H,233,286)(H,250,251)(H,287,288)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t84-,85+,86-,87+,95+,96+,97?,98+,99-,100+,101-,102+,103-,104-,105?,106-,107+,108+,109+,110?,111-,112-,113+,114?,115-,116+,117+,118+,119-,120+,121-,122?,123+,124?,132+,133+,134+,135+,136+,137?/m1/s1

InChIKey

CNVQLPPZGABUCM-KJXFHJBRSA-N

Canonic Smiles

NCCCC[C@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1ccccc1)CC(=O)N)CO)C(=O)N[C@H]([C@@H](O)C)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CSSC3)C(=O)N[C@H](Cc1c[nH]c3c1cccc3)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N2)C(C)C)CCSC)CC(=O)N)CCCCN)CCCCN)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1ccc(cc1)O)[C@@H](O)C

Isomeric Smiles

N1[C@@H](CCC1=O)C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@H]([C@@H](O)C)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]2C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(C)C)C(=O)N[C@@H]3C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](O)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)Cc4ccc(O)cc4)CSSC3)CSSC2)CCSC)CSSC1)Cc1cnc[nH]1)Cc1c[nH]c2c1cccc2)Cc1ccccc1

Calculated Properties

JChem

Acid pKa

2.9770923

H Acceptors

H Donor

LogD (pH = 5.5)

-45.401505

LogD (pH = 7.4)

-44.12605

Log P

-34.414665

Molar Refractivity

1089.242

Polarizability

415.24536

Polar Surface Area

1860.21

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(2S)-3-hydroxy-2-[(2S)-3-(4-hydroxyphenyl)-2-{[(1S,4R,7S,12R,15R,18S,21R,24S,27R,30S,33R,36S,42S,45R,50S,53R,56S,59R,62S,65R,68R,75R,78S,81R,84S,89S,92S,95S)-42,62,75,78-tetrakis(4-aminobutyl)-4,18,36-tris(3-carbamimidamidopropyl)-50-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S,3R)-3-hydroxy-2-[(2S)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]butanamido]propanamido]-3-methylbutanamido]-3-hydroxypropanamido]-15-(2-carbamoylethyl)-27,81-bis(carbamoylmethyl)-65-(2-carboxyethyl)-56-[(1R)-1-hydroxyethyl]-30,53-bis[(1S)-1-hydroxyethyl]-33,59,92-tris(hydroxymethyl)-24-(3H-imidazol-4-ylmethyl)-89-(1H-indol-3-ylmethyl)-95-isopropyl-21-(2-methylpropyl)-84-[2-(methylsulfanyl)ethyl]-2,5,13,16,19,22,25,28,31,34,37,40,43,51,54,57,60,63,66,74,77,80,83,86,87,90,93,96-octacosaoxo-9,10,47,48,70,71-hexathia-3,6,14,17,20,23,26,29,32,35,38,41,44,52,55,58,61,64,67,73,76,79,82,85,88,91,94,97-octacosaazatricyclo[43.27.14.11^{12,68}]heptanonacontan-7-yl]formamido}propanamido]propanoic acid

IUPAC name

(2S)-3-hydroxy-2-[(2S)-3-(4-hydroxyphenyl)-2-{[(1S,4R,7S,12R,15R,18S,21R,24S,27R,30S,33R,36S,42S,45R,50S,53R,56S,59R,62S,65R,68R,75R,78S,81R,84S,89S,92S,95S)-42,62,75,78-tetrakis(4-aminobutyl)-4,18,36-tris(3-carbamimidamidopropyl)-50-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S,3R)-3-hydroxy-2-[(2S)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanamido]butanamido]propanamido]-3-methylbutanamido]-3-hydroxypropanamido]-15-(2-carbamoylethyl)-27,81-bis(carbamoylmethyl)-65-(2-carboxyethyl)-56-[(1R)-1-hydroxyethyl]-30,53-bis[(1S)-1-hydroxyethyl]-33,59,92-tris(hydroxymethyl)-24-(1H-imidazol-5-ylmethyl)-89-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-84-[2-(methylsulfanyl)ethyl]-2,5,13,16,19,22,25,28,31,34,37,40,43,51,54,57,60,63,66,74,77,80,83,86,87,90,93,96-octacosaoxo-95-(propan-2-yl)-9,10,47,48,70,71-hexathia-3,6,14,17,20,23,26,29,32,35,38,41,44,52,55,58,61,64,67,73,76,79,82,85,88,91,94,97-octacosaazatricyclo[43.27.14.11^{12,68}]heptanonacontan-7-yl]formamido}propanamido]propanoic acid

Synonyms

CTXCHARYBDOTOXIN

Names and Identifiers

Registration numbers

CAS Number

95751-30-7

PubChem CID

71299717

PubChem SID

162092258

Registration numbers

Properties

Product Information

Certificate of Analysis

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Purity

>98%

Safety Information

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Properties

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Molecule Details

MP Biomedicals

02158887

(pGlu-Phe-Thr-Asn-Val-Ser-Cys-Thr-Thr-Ser-Lys-Glu-Cys-Trp-Ser-Val-Cys-Gln-Arg-Leu-His-Asn-Thr-Ser-Arg-Gly-Lys-Cys-Met-Asn-Lys-Lys-Cys-Arg-Cys-Tyr-Ser)
Purity: >8%
Scorpion Leiurus quinquestriatus venom peptide
A potent and specific inhibitor of Ca²⁺ activated K⁺ channels in cells of the anterior pituitary and bovine aortic smooth muscle. Also, demonstrates inhibition of potassium ion conductance and human T lymphocyte mitogen-stimulated proliferation.

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