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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038251

H-Gly-Phe-Pro-Cys(1)-Gly-Glu-Ser-Cys(2)-Val-Tyr-Ile-Pro-Cys(3)-Phe-Thr-Ala-Ala-Ile-Gly-Cys(1)-Ser-Cys(2)-Lys-Ser-Lys-Val-Cys(3)-Tyr-Lys-Asn-OH

Formula: C138H206N34O40S6  |  Mol. Weight: 3173.70 g/mol

IUPAC: (2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(1R,4S,7S,13R,18R,24S,27S,30S,33S,36S,39R,44R,47S,50S,53S,56S,59R,66S,69S,72S,78S,83S)-13-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-50,56-bis(4-aminobutyl)-36-benzyl-24,72-bis[(2S)-butan-2-yl]-7-(2-carboxyethyl)-33-[(1R)-1-hydroxyethyl]-4,53,83-tris(hydroxymethyl)-69-[(4-hydroxyphenyl)methyl]-27,30-dimethyl-3,6,9,12,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,73,79,82,85-tricosaoxo-47,66-di(propan-2-yl)-15,16,41,42,61,62-hexathia-2,5,8,11,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,74,80,81,84-tricosazatetracyclo[37.24.17.518,59.074,78]pentaoctacontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

Overview

Molecular Formula C138H206N34O40S6
Molecular Weight 3173.70 g/mol
Canonical SMILES CCC(C)C1C(=O)NCC(=O)NC2CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C)C(C)O)CC4=CC=CC=C4)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)C)CC6=CC=C(C=C6)O)C(C)CC)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)NC(=O)C8CCCN8C(=O)C(CC9=CC=CC=C9)NC(=O)CN

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy