CAS 128315-56-0|4-(2-{[8-(2-{2-[2-(2-amino-3-carboxypropanamido)-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido}-5-carbamimidamidopentanamido)-20,29-bis(3-carbamimidamidopropyl)-26-[(4-hydroxyphe...

General Information

Structure

Molecular Formula

C₈₉H₁₃₉N₂₇O₂₄S₄

Molecular Mass

2099.48246

Exact Mass

2097.93691246

Charge

InChI

InChI=1S/C89H139N27O24S4/c1-43(2)67-82(135)101-40-64(119)102-53(18-12-30-97-87(91)92)74(127)113-68(44(3)4)83(136)109-59(36-47-22-24-49(118)25-23-47)77(130)107-58(20-14-32-99-89(95)96)85(138)116-33-15-21-63(116)81(134)111-62(80(133)108-60(37-48-39-100-52-17-11-10-16-50(48)52)78(131)104-55(26-27-65(120)121)75(128)114-69(45(5)6)86(139)140)42-144-143-41-61(79(132)105-57(29-35-142-9)76(129)112-67)110-72(125)54(19-13-31-98-88(93)94)103-73(126)56(28-34-141-8)106-84(137)70(46(7)117)115-71(124)51(90)38-66(122)123/h10-11,16-17,22-25,39,43-46,51,53-63,67-70,100,117-118H,12-15,18-21,26-38,40-42,90H2,1-9H3,(H,101,135)(H,102,119)(H,103,126)(H,104,131)(H,105,132)(H,106,137)(H,107,130)(H,108,133)(H,109,136)(H,110,125)(H,111,134)(H,112,129)(H,113,127)(H,114,128)(H,115,124)(H,120,121)(H,122,123)(H,139,140)(H4,91,92,97)(H4,93,94,98)(H4,95,96,99)

InChIKey

ORRDHOMWDPJSNL-UHFFFAOYSA-N

Canonic Smiles

CSCCC1NC(=O)C(CSSCC(NC(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)C(C)C)CCCNC(=N)N)C(C)C)Cc1ccc(cc1)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CCC(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(CC(=O)O)N)CCSC)CCCNC(=N)N

Isomeric Smiles

CSCCC1NC(=O)C(CSSCC(NC(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(NC1=O)C(C)C)C(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O

Calculated Properties

JChem

Acid pKa

2.9489312

H Acceptors

H Donor

LogD (pH = 5.5)

-14.456763

LogD (pH = 7.4)

-12.779103

Log P

-12.0791025

Molar Refractivity

560.8634

Polarizability

207.34277

Polar Surface Area

836.68

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

4-(2-{[8-(2-{2-[2-(2-amino-3-carboxypropanamido)-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido}-5-carbamimidamidopentanamido)-20,29-bis(3-carbamimidamidopropyl)-26-[(4-hydroxyphenyl)methyl]-14,23-diisopropyl-11-[2-(methylsulfanyl)ethyl]-1,9,12,15,18,21,24,27,30-nonaoxo-docosahydro-2H-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido)-4-[(1-carboxy-2-methylpropyl)carbamoyl]butanoic acid

Synonyms

MELANIN CONCENTRATING HORMONE

IUPAC name

4-(2-{[8-(2-{2-[2-(2-amino-3-carboxypropanamido)-3-hydroxybutanamido]-4-(methylsulfanyl)butanamido}-5-carbamimidamidopentanamido)-20,29-bis(3-carbamimidamidopropyl)-26-[(4-hydroxyphenyl)methyl]-11-[2-(methylsulfanyl)ethyl]-1,9,12,15,18,21,24,27,30-nonaoxo-14,23-bis(propan-2-yl)-dotriacontahydropyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido)-4-[(1-carboxy-2-methylpropyl)carbamoyl]butanoic acid

Names and Identifiers

Registration numbers

CAS Number

128315-56-0

PubChem SID

162092403

PubChem CID

16167454

Registration numbers

Properties

Product Information

Certificate of Analysis