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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP031559

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

Formula: C130H203N39O37S6  |  Mol. Weight: 3096.60 g/mol

IUPAC: 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,79S,82S,85R,88S,91S)-22,73-bis(4-aminobutyl)-19,67-bis(2-amino-2-oxoethyl)-79-benzyl-4,31-bis[(2S)-butan-2-yl]-40,43-bis(3-carbamimidamidopropyl)-64,88-bis[(1R)-1-hydroxyethyl]-49-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-82-propan-2-yl-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid

Overview

Molecular Formula C130H203N39O37S6
Molecular Weight 3096.60 g/mol
Canonical SMILES CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NCC(=O)NC5CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)N1)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC5=O)CO)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CCCCN)CC7=CC=CC=C7)C(C)C)C(C)O)CCC(=O)O)NC(=O)C(NC(=O)C8CCCN8C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC9=CC=C(C=C9)O)CCCCN)CC(=O)N)CC(C)C)C(C)CC)C(C)O)CC(=O)N

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy