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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP020028

H-Cys(1)-Ile-Ala-His-Tyr-Gly-Lys-Cys(2)-Asp-Gly-Ile-Ile-Asn-Gln-Cys(3)-Cys(1)-Asp-Pro-Trp-Leu-Cys(2)-Thr-Pro-Pro-Ile-Ile-Gly-Phe-Cys(3)-Leu-OH

Formula: C146H216N36O39S6  |  Mol. Weight: 3291.90 g/mol

IUPAC: (2S)-2-[[(1R,4S,10S,16S,19S,22S,28S,31R,36R,39S,42S,45S,48S,54S,57R,60S,66S,69S,72S,75S,78R,83R,86S,92S,95S,98S)-78-amino-60-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-39-(3-amino-3-oxopropyl)-28-benzyl-19,22,45,48,75-pentakis[(2S)-butan-2-yl]-54,86-bis(carboxymethyl)-4-[(1R)-1-hydroxyethyl]-66-[(4-hydroxyphenyl)methyl]-69-(1H-imidazol-5-ylmethyl)-95-(1H-indol-3-ylmethyl)-72-methyl-98-(2-methylpropyl)-2,5,6a,11,17,20,23,26,29,38,41,44,47,50,53,56,59,62,65,68,71,74,77,84,87,93,96,99-octacosaoxo-2a,3a,33,34,80,81-hexathia-a,3,5a,6,12,18,21,24,27,30,37,40,43,46,49,52,55,58,61,64,67,70,73,76,85,88,94,97-octacosazahexacyclo[55.43.4.236,83.06,10.012,16.088,92]hexahectane-31-carbonyl]amino]-4-methylpentanoic acid

Overview

Molecular Formula C146H216N36O39S6
Molecular Weight 3291.90 g/mol
Canonical SMILES CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(NC(=O)C5CSSCC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)N5)CC(C)C)CC7=CNC8=CC=CC=C87)CC(=O)O)NC2=O)N)C(C)CC)C)CC9=CN=CN9)CC1=CC=C(C=C1)O)CCCCN)C(C)O)C(C)CC)C(C)CC)CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)O)CCC(=O)N)CC(=O)N)C(C)CC

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy