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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP039295

(2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(1S,3S)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

Formula: C40H50N8O12S  |  Mol. Weight: 866.90 g/mol

IUPAC: (2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(1S,3S)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

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Overview

Molecular Formula C40H50N8O12S
Molecular Weight 866.90 g/mol
Canonical SMILES CC1C2=C(CC(N1)C(=O)N(C)C(C)C(C(=O)NC=C3CC(C(O3)N4C=CC(=O)NC4=O)O)NC(=O)C(CCSC)NC(=O)NC(CC5=CC(=CC=C5)O)C(=O)O)C=C(C=C2)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy