Basic information
- CAS
183747-35-5- Standard SMILES
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2- InChIKey
NGCNKEZHGRXHNL-WVWQGFTISA-N- Molecular formula
- C45H58N10O13
- Average molar mass
- 947 g/mol
- Monoisotopic mass
- 946.41848194
Overview
Nepadutant has been used in trials studying the treatment of Colic, Infantile Colic, and Infantile Functional Gastrointestinal Disorders.
Names & identifiers
- Preferred name
- Nepadutant
- IUPAC
- 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
- English name
- Nepadutant
- Molecular formula
- C45H58N10O13
- Molecular weight
- 947.01
Names & synonyms
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 acidDTXSID801032036
Show more names
Cyclo[3-amino-L-alanyl-L-leucyl-N-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-L-asparaginyl-L-α-aspartyl-L-tryptophyl-L-phenylalanyl], (4→1)-lactam
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 348 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 11
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,870
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- FDA UNII
- 59 TYL1XH · XW59TYL1XH
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that cause an increase in the expansion of a bronchus or bronchial tubes.
Suppliers5 total
上海源叶生物科技有限公司18916372613 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
南京肽业生物科技有限公司025-58361106-805 15951641583 · [email protected]
南京美韬医药科技有限公司[email protected] · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
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Compound notes
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