Basic information
- CAS
162540-93-4- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)OC(C)(C)C- InChIKey
GZBTUYAWGJLZRH-GWMMUDDPSA-N- Molecular formula
- C32H47N3O9
- Average molar mass
- 617.7 g/mol
- Monoisotopic mass
- 617.33123009
Names & identifiers
- Preferred name
- 12-Oxa-2,6,10-triazatetradecanoic acid, 3-((4-(carboxymethoxy)phenyl)methyl)-4,8-dihydroxy-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, (3S-(3R*,4S*,8S*,9R*))-
- IUPAC
- 2-[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetic acid
Names & synonyms
162540-93-412-Oxa-2,6,10-triazatetradecanoic acid, 3-((4-(carboxymethoxy)phenyl)methyl)-4,8-dihydroxy-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, (3S-(3R*,4S*,8S*,9R*))-12-Oxa-2,6,10-triazatetradecanoic acid, 3-[[4-(carboxymethoxy)phenyl]methyl]-4,8-dihydroxy-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, [3S-(3R*,4S*,8S*,9R*)]-CHEMBL293525DTXSID80167403(1S-(1R,2S(2S,3R)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-(4-(carboxymethoxy)phenyl)butyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic Acid, 1,1-Dimethylethyl ester[1S-[1R*,2S*(2S*,3R*)]]-[3-[[3-[[(1,1-Dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-[4-(carboxymethoxy)phenyl]butyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic Acid, 1,1-Dimethylethyl ester{4-[(2S,3R)-2-[(tert-Butoxycarbonyl)amino]-4-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}amino)-3-hydroxybutyl]phenoxy}acetic acid2-[4-[(2S,3R)-2-(tert-butoxycarbonylamino)-4-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-3-hydroxy-butyl]phenoxy]acetic acid
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 19
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 875
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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