CAS 117399-94-7|3-[2-(2-{[31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-[2-(methylsulfany...

General Information

Structure

Molecular Formula

C₁₀₉H₁₅₉N₂₅O₃₂S₅

Molecular Mass

2491.90206

Exact Mass

2490.01865305

Charge

InChI

InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)

InChIKey

ZUBDGKVDJUIMQQ-UHFFFAOYSA-N

Canonic Smiles

NCCCCC1NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C2CSSCC(NC(=O)C(NC1=O)CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CO)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C(CC)C)C(CC)C)CC(=O)O)CC(C)C)Cc1c[nH]cn1)CO

Isomeric Smiles

CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CSSCC(N)C(=O)NC(CO)C(=O)NC2CSSCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC2=O)C(=O)NC(C(C)C)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1)C(=O)NC(C(C)CC)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O

Calculated Properties

JChem

Acid pKa

3.0047426

H Acceptors

H Donor

LogD (pH = 5.5)

-13.874337

LogD (pH = 7.4)

-16.684362

Log P

-11.723588

Molar Refractivity

623.5493

Polarizability

245.92291

Polar Surface Area

908.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[2-(2-{[31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-(propan-2-yl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl]formamido}-3-(1H-imidazol-4-yl)propanamido)-4-methylpentanamido]-3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)propanoic acid

Synonyms

ENDOTHELIN 1Cys-Ser-Cys-Ser-Ser-Leu-Met-Asp-Lys-Glu-Cys-Val-Tyr-Phe-Cys-His-Leu-Asp-Ile-Ile-Trp

IUPAC Traditional name

3-[2-(2-{[31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-45-isopropyl-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl]formamido}-3-(1H-imidazol-4-yl)propanamido)-4-methylpentanamido]-3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)propanoic acid

Names and Identifiers

Registration numbers

CAS Number

117399-94-7

PubChem SID

162090882

PubChem CID

16168476

Registration numbers

Properties

Safety Information

MSDS Link