(2S)-2-[[(2R)-4-(2-aminoethyldisulfanyl)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid

CovInDB Inhibitor

CI007673

Name

(2S)-2-[[(2R)-4-(2-aminoethyldisulfanyl)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid

Molecular Formula

C38H65N13O8S2

Molecular Weight

895.452048 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(2S)-2-[[(2R)-4-(2-aminoethyldisulfanyl)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-methyl-pentanoic acid

InChI

InChI=1S/C38H65N13O8S2/c1-22(2)20-29(36(58)59)50-32(54)26(13-18-60-61-19-14-39)47-33(55)28(21-23-9-11-24(52)12-10-23)49-34(56)30-8-5-17-51(30)35(57)27(7-4-16-46-38(43)44)48-31(53)25(40)6-3-15-45-37(41)42/h9-12,22,25-30,52H,3-8,13-21,39-40H2,1-2H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)(H,58,59)(H4,41,42,45)(H4,43,44,46)/t25-,26+,27-,28-,29-,30-/m0/s1

InChI Key

GJIFCEKRNNRBMK-CEIPDFQMSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)[C@@H](CCSSCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

895.452048 g/mol

Computed by RDKit

logP

-1.67

Computed by ALOGPS

logS

-4.26

Computed by ALOGPS

Heavy Atom Count

61

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

13

Computed by RDKit

Hydrogen Bond Donor Count

14

Computed by RDKit

Rotatable Bond Count

28

Computed by RDKit

Topological Polar Surface Area

370.08 Ų

Computed by RDKit

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