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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP031571

cyclo[Arg-Val-Leu-Cys-Tyr-Lys-Asn-Gly-Lys-Pro-Ile-Cys(1)-Gly-Glu-Thr-Cys(2)-Leu-Leu-Gly-Lys-Cys-Tyr-Thr-Pro-Gly-Cys(1)-Thr-Cys(2)-Gly-Lys]

Formula: C136H220N38O38S6  |  Mol. Weight: 3187.80 g/mol

IUPAC: 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,37S,40S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-13,22,40,73-tetrakis(4-aminobutyl)-19-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-37-(3-carbamimidamidopropyl)-49,64,88-tris[(1R)-1-hydroxyethyl]-25,67-bis[(4-hydroxyphenyl)methyl]-31,79,82-tris(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontaoxo-34-propan-2-yl-28,70-bis(sulfanylmethyl)-2a,3a,98,99-tetrathia-2,5,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-triacontazapentacyclo[50.44.4.446,85.07,11.058,62]tetrahectan-91-yl]propanoic acid

Overview

Molecular Formula C136H220N38O38S6
Molecular Weight 3187.80 g/mol
Canonical SMILES CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NCC(=O)N3)C(C)O)CC5=CC=C(C=C5)O)CS)CCCCN)CC(C)C)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)C(C)O)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N6CCCC6C(=O)N1)CCCCN)CC(=O)N)CCCCN)CC7=CC=C(C=C7)O)CS)CC(C)C)C(C)C)CCCNC(=N)N)CCCCN)C(C)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy