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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP034485

cyclo[Ala-Cys(1)-Gly-Glu-xiThr-Cys(2)-Ile-Trp-Gly-Lys-Cys(3)-Tyr-Ser-Ala-Ser-Ile-Gly-Cys(1)-Ser-Cys(2)-Ser-Lys-Tyr-Lys-Val-Cys(3)-Thr-Leu-Asn-Gly-Asn-Pro-Gly]

Formula: C142H215N39O45S6  |  Mol. Weight: 3380.90 g/mol

IUPAC: 3-[(1R,4S,7R,10S,13S,16S,19S,22S,25R,28S,31S,34S,40S,46S,52S,55R,61S,64S,67R,70S,73S,79S,82R,85S,88S,91S,94S,97S)-13,19,79-tris(4-aminobutyl)-34,40-bis(2-amino-2-oxoethyl)-70,97-bis[(2S)-butan-2-yl]-64-(1-hydroxyethyl)-28-[(1R)-1-hydroxyethyl]-4,10,88,94-tetrakis(hydroxymethyl)-16,85-bis[(4-hydroxyphenyl)methyl]-73-(1H-indol-3-ylmethyl)-52,91-dimethyl-31-(2-methylpropyl)-1a,2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontaoxo-22-propan-2-yl-4a,5a,8a,9a,12a,13a-hexathia-2a,3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontazapentacyclo[53.47.4.47,67.425,82.042,46]tetradecahectan-61-yl]propanoic acid

Overview

Molecular Formula C142H215N39O45S6
Molecular Weight 3380.90 g/mol
Canonical SMILES CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4CCCC4C(=O)NCC(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)CNC5=O)CCC(=O)O)C(C)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)C(C)C)CCCCN)CC6=CC=C(C=C6)O)CCCCN)CO)CO)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC7=CC=C(C=C7)O)CO)C)CO)C(C)CC)C)CC(=O)N)CC(=O)N)CC(C)C)C(C)O)CCCCN)CC8=CNC9=CC=CC=C98

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy