nepadutant   Click here for help

GtoPdb Ligand ID: 2123

Synonyms: LS-55819 | MEN 11420 | MEN-11420 | MEN11420
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(NC(=O)CC(C(=O)NC2CC(=O)NCC(NC(=O)C(NC(=O)C(NC2=O)Cc2c[nH]c3c2cccc3)Cc2ccccc2)C(=O)NC(C(=O)O)CC(C)C)N)C(C(C1O)O)NC(=O)C
Isomeric SMILES OC[C@H]1O[C@@H](NC(=O)C[C@@H](C(=O)N[C@H]2CC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)Cc2c[nH]c3c2cccc3)Cc2ccccc2)C(=O)N[C@H](C(=O)O)CC(C)C)N)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI InChI=1S/C45H60N10O14/c1-21(2)13-31(45(67)68)53-43(66)32-19-48-34(58)17-30(50-39(62)26(46)16-35(59)55-44-36(49-22(3)57)38(61)37(60)33(20-56)69-44)42(65)52-29(15-24-18-47-27-12-8-7-11-25(24)27)41(64)51-28(40(63)54-32)14-23-9-5-4-6-10-23/h4-12,18,21,26,28-33,36-38,44,47,56,60-61H,13-17,19-20,46H2,1-3H3,(H,48,58)(H,49,57)(H,50,62)(H,51,64)(H,52,65)(H,53,66)(H,54,63)(H,55,59)(H,67,68)/t26-,28-,29-,30-,31-,32-,33+,36+,37+,38+,44+/m0/s1
InChI Key NPSVXOVMLVOMDD-SXRVEDALSA-N
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Compound class Peptide or derivative
IUPAC Name Click here for help
(2S)-2-[[(3S,6S,9S,12S)-12-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoyl]amino]-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetraoxo-6-(phenylmethyl)1,4,7,10-tetrazacyclotetradecane-3-carbonyl]amino]-4-methylpentanoic acid
International Nonproprietary Names Click here for help
INN number INN
7719 nepadutant
Synonyms Click here for help
LS-55819 | MEN 11420 | MEN-11420 | MEN11420
Database Links Click here for help
CAS Registry No. 183747-35-5 (source: Scifinder)
GtoPdb PubChem SID 135652323
PubChem CID 3086682
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