CGP42112   

GtoPdb Ligand ID: 3944

Synonyms: CGP 42112 | CGP 42112A
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES CCC(C(C(=O)O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)c1cccnc1)Cc1ccc(cc1)O)CCCCNC(=O)C(NC(=O)OCc1ccccc1)CCCN=C(N)N)Cc1[nH]cnc1)C
Isomeric SMILES CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cccnc1)Cc1ccc(cc1)O)CCCCNC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCN=C(N)N)Cc1[nH]cnc1)C
InChI InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1
InChI Key UXGNARZDONUMMK-LRMQDCNJSA-N
Classification
Compound class Peptide or derivative
IUPAC Name
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]hexanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
Synonyms
CGP 42112 | CGP 42112A
Database Links
CAS Registry No. 127060-75-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1885579
GtoPdb PubChem SID 178100771
PubChem CID 123794
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Tocris
CGP 42112
Cat. No. 2569