Nepadutant
N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetamide
Molecular Identity
Nepadutant
N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetamide
PubChem CID: 9876321
2D Structure
Properties
C45H58N10O13
Molecular Formula
947.00
Molecular Weight
g/mol
946.4185
Exact Mass
Da
-1.9
XLogP
Drug-like (Lipinski: < 5)
348
TPSA
May have limited oral absorption
13
H-Bond Donors
13
H-Bond Acceptors
1870
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC1C(=O)NC(C(=O)NC2CC(=O)NCC(C(=O)N1)NC(=O)C(NC(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC(=O)NC6C(C(C(C(O6)CO)O)O)NC(=O)CIsomeric SMILES
SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC(=O)NC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC(=O)N[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)CSynonyms(20)
Nepadutant183747-35-5XW59TYL1XHMEN-11,420N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetamideMEN 11420nepadutantumN-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)-2-((1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo(8.8.4)docosan-13-yl)acetamideRefChem:165443DTXCID901517037(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 acidDTXSID801032036UNII-XW59TYL1XHNepadutant [INN]orb1737792
Data from PubChem (NCBI)
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