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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP034833

H-DL-Pyr-D-Arg-Val-Cys(1)-Pro-Arg-Ile-Leu-Lys-Lys-Cys(2)-Arg-Arg-Asp-Ser-Asp-Cys(3)-Pro-Gly-Glu-Cys(1)-Ile-Cys(2)-Gln-Gly-Asn-Gly-Tyr-Cys(3)-Gly-NH2

Formula: C134H217N47O41S6  |  Mol. Weight: 3334.90 g/mol

IUPAC: 3-[(1R,6R,12S,15S,18S,21S,24S,27S,30R,33S,36S,39S,42S,45S,48R,53R,56S,62S,68S,71R,74S,79S,85S)-24,27-bis(4-aminobutyl)-62-(2-amino-2-oxoethyl)-53-[(2-amino-2-oxoethyl)carbamoyl]-68-(3-amino-3-oxopropyl)-18,74-bis[(2S)-butan-2-yl]-6-[[(2S)-2-[[(2R)-5-carbamimidamido-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-15,33,36-tris(3-carbamimidamidopropyl)-39,45-bis(carboxymethyl)-42-(hydroxymethyl)-56-[(4-hydroxyphenyl)methyl]-21-(2-methylpropyl)-7,13,16,19,22,25,28,31,34,37,40,43,46,55,58,61,64,67,70,73,76,78,81,84,90-pentacosaoxo-3,4,50,51,92,93-hexathia-8,14,17,20,23,26,29,32,35,38,41,44,47,54,57,60,63,66,69,72,75,77,80,83,89-pentacosazapentacyclo[46.28.14.430,71.08,12.085,89]tetranonacontan-79-yl]propanoic acid

Overview

Molecular Formula C134H217N47O41S6
Molecular Weight 3334.90 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)NC(CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCC(=O)N)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NCC(=O)N)C(=O)N5CCCC5C(=O)NCC(=O)NC(C(=O)NC(CSSCC(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)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C7CCC(=O)N7)C(=O)N1)CCC(=O)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