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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP034700

cyclo[Ala-Cys(1)-Ile-Cys(2)-Gln-Gly-Asn-Gly-Tyr-Cys(3)-Gly-Ser-Gly-Ser-Asp-Gly-Gly-Ala-Cys(1)-Pro-Arg-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Ser]

Formula: C136H217N47O47S6  |  Mol. Weight: 3454.90 g/mol

IUPAC: 2-[(1R,6aS,7S,10S,13S,16S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,52S,55S,58R,61S,64R,67S,73S,79S,82R,88S,94S,97S)-19,22-bis(4-aminobutyl)-73-(2-amino-2-oxoethyl)-67-(3-amino-3-oxopropyl)-13,61-bis[(2S)-butan-2-yl]-10,28,31-tris(3-carbamimidamidopropyl)-40,97-bis(carboxymethyl)-37,52,88,94-tetrakis(hydroxymethyl)-79-[(4-hydroxyphenyl)methyl]-6a,55-dimethyl-16-(2-methylpropyl)-1a,2,4a,7a,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-10a,11a,14a,15a,18a,19a-hexathia-2a,3,5a,8a,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tetratriacontazahexacyclo[56.50.4.425,64.443,82.03,7.045,49]icosahectan-34-yl]acetic acid

Overview

Molecular Formula C136H217N47O47S6
Molecular Weight 3454.90 g/mol
Canonical SMILES CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)C(NC(=O)C5CCCN5C4=O)CO)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCCN)CCCCN)CC(C)C)C(C)CC)CCCNC(=N)N)C)CC(=O)O)CO)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCC(=O)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy