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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP035366

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

Formula: C140H223N37O40S6  |  Mol. Weight: 3256.90 g/mol

IUPAC: 3-[(1R,7S,10S,13R,16S,19S,22S,28S,31R,34S,37S,40S,43S,46R,52R,55S,58R,61S,64S,67S,70S,73R,76S,79S,82S,88S,91S,97S)-61,67-bis(4-aminobutyl)-82-(2-amino-2-oxoethyl)-19-benzyl-22,34,91-tris[(2S)-butan-2-yl]-79-(3-carbamimidamidopropyl)-40-[(1R)-1-hydroxyethyl]-10,37,55,64-tetrakis(hydroxymethyl)-76-[(4-hydroxyphenyl)methyl]-43,46-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,98-hentriacontaoxo-16,70,88-tri(propan-2-yl)-1a,2a,5a,6a,9a,10a-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,99-hentriacontazahexacyclo[50.47.4.413,58.431,73.024,28.093,97]hendecahectan-7-yl]propanoic acid

Overview

Molecular Formula C140H223N37O40S6
Molecular Weight 3256.90 g/mol
Canonical SMILES CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)CC(C)C)CC(C)C)C(C)O)CO

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy