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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP022422

H-Gln-Leu-Cys(1)-Leu-Gln-Cys(2)-Arg-Ser-Asn-Ser-Asp-Cys(3)-Asn-Ile-Ile-Trp-Arg-Ile-Cys(2)-Arg-Asp-Gly-Cys(1)-Cys(3)-Asn-Val-Ile-OH

Formula: C126H204N42O39S6  |  Mol. Weight: 3123.60 g/mol

IUPAC: (2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(1R,7S,10S,13R,16S,19S,22S,25S,28S,31S,34R,37S,40S,43S,46S,49S,52R,55S,58S,61R,68R)-31,43-bis(2-amino-2-oxoethyl)-55-(3-amino-3-oxopropyl)-16,25,28-tris[(2S)-butan-2-yl]-10,19,49-tris(3-carbamimidamidopropyl)-7,37-bis(carboxymethyl)-61-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-40,46-bis(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-58-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,66-henicosaoxo-63,64,70,71,74,75-hexathia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,67-henicosazatricyclo[32.31.7.413,52]hexaheptacontane-68-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

Overview

Molecular Formula C126H204N42O39S6
Molecular Weight 3123.60 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(CSSCC(C(=O)NC(C(=O)NC(C(=O)N3)CCC(=O)N)CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)N)NC(=O)CNC(=O)C(NC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC4=CNC5=CC=CC=C54)C(C)CC)C(C)CC)CC(=O)N)CC(=O)O)CO)CC(=O)N)CO)CCCNC(=N)N

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy