CAS 96849-38-6|PHI-27 from rat|His-Ala-Asp-Gly-Val-Phe-Thr-Ser-Asp-Tyr-Ser-Arg-Leu-Leu-Gly-Gln-Ile-Ser-Ala-Lys-Lys-Tyr-Leu-Glu-Ser-Leu-Ile-NH2|4-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{...

General Information

Structure

Molecular Formula

C₁₃₆H₂₁₆N₃₆O₄₁

Molecular Mass

3011.38684

Exact Mass

3009.59237051

Charge

InChI

InChI=1S/C136H216N36O41/c1-18-71(13)108(111(141)189)170-127(205)91(51-69(9)10)160-131(209)99(63-175)165-120(198)87(42-44-104(183)184)155-122(200)89(49-67(5)6)159-124(202)92(53-77-33-37-80(178)38-34-77)161-118(196)84(31-24-26-46-138)153-117(195)83(30-23-25-45-137)152-112(190)74(16)150-129(207)97(61-173)167-134(212)109(72(14)19-2)171-121(199)86(41-43-101(140)180)151-102(181)59-146-115(193)88(48-66(3)4)157-123(201)90(50-68(7)8)158-119(197)85(32-27-47-145-136(142)143)154-130(208)98(62-174)166-125(203)93(54-78-35-39-81(179)40-36-78)162-126(204)96(57-106(187)188)163-132(210)100(64-176)168-135(213)110(75(17)177)172-128(206)94(52-76-28-21-20-22-29-76)164-133(211)107(70(11)12)169-103(182)60-147-116(194)95(56-105(185)186)156-113(191)73(15)149-114(192)82(139)55-79-58-144-65-148-79/h20-22,28-29,33-40,58,65-75,82-100,107-110,173-179H,18-19,23-27,30-32,41-57,59-64,137-139H2,1-17H3,(H2,140,180)(H2,141,189)(H,144,148)(H,146,193)(H,147,194)(H,149,192)(H,150,207)(H,151,181)(H,152,190)(H,153,195)(H,154,208)(H,155,200)(H,156,191)(H,157,201)(H,158,197)(H,159,202)(H,160,209)(H,161,196)(H,162,204)(H,163,210)(H,164,211)(H,165,198)(H,166,203)(H,167,212)(H,168,213)(H,169,182)(H,170,205)(H,171,199)(H,172,206)(H,183,184)(H,185,186)(H,187,188)(H4,142,143,145)

InChIKey

XMZALCKNICOABK-UHFFFAOYSA-N

Canonic Smiles

NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(CC)C)C(=O)N)CC(C)C)CO)CCC(=O)O)CC(C)C)Cc1ccc(cc1)O)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(C)C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(Cc1[nH]cnc1)N)C)CC(=O)O)Cc1ccccc1)CO)CC(=O)O)Cc1ccc(cc1)O)CO)CCCNC(=N)N)CC(C)C)CC(C)C)CCC(=O)N)CO)C

Isomeric Smiles

CCC(C)C(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc1cnc[nH]1)N

Calculated Properties

JChem

Acid pKa

3.0019991

H Acceptors

H Donor

LogD (pH = 5.5)

-21.83538

LogD (pH = 7.4)

-19.793854

Log P

-19.342821

Molar Refractivity

764.9891

Polarizability

296.07816

Polar Surface Area

1264.93

Rotatable Bonds

101

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

PHI-27 from ratHis-Ala-Asp-Gly-Val-Phe-Thr-Ser-Asp-Tyr-Ser-Arg-Leu-Leu-Gly-Gln-Ile-Ser-Ala-Lys-Lys-Tyr-Leu-Glu-Ser-Leu-Ile-NH2

IUPAC Traditional name

4-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(3H-imidazol-4-yl)propanamido]propanamido}-3-carboxypropanamido)acetamido]-3-methylbutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-hydroxypropanamido}-3-carboxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-4-methylpentanamido}acetamido)-4-carbamoylbutanamido]-3-methylpentanamido}-3-hydroxypropanamido)propanamido]hexanamido}hexanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-{[1-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}butanoic acid

IUPAC name

4-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(1H-imidazol-5-yl)propanamido]propanamido}-3-carboxypropanamido)acetamido]-3-methylbutanamido}-3-phenylpropanamido)-3-hydroxybutanamido]-3-hydroxypropanamido}-3-carboxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-5-carbamimidamidopentanamido)-4-methylpentanamido]-4-methylpentanamido}acetamido)-4-carbamoylbutanamido]-3-methylpentanamido}-3-hydroxypropanamido)propanamido]hexanamido}hexanamido)-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-4-{[1-({1-[(1-carbamoyl-2-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}butanoic acid

Names and Identifiers

Registration numbers

PubChem SID

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MDL Number

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Properties