12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxy-2-methylpropoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
Basic information
- CAS
162541-04-0- Standard SMILES
CC(C)(O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1- InChIKey
IWDXCNVEWVCNBM-QUAHOIDUSA-N- Molecular formula
- C34H53N3O8
- Average molar mass
- 631.8 g/mol
- Monoisotopic mass
- 631.38326566
Names & identifiers
- Preferred name
- 12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxy-2-methylpropoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
- IUPAC
- tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Names & synonyms
162541-04-012-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxy-2-methylpropoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-DTXSID00167405(1S-(1R,2S(2S,3R)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-(4-(2-hydroxy-2-methylpropoxy)phenyl)butyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic Acid, 1,1-Dimethylethyl ester12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, [3S-(3R*,4S*,8S*,9R*)]-RefChem:236426DTXCID6089896BDBM677CHEMBL291506[1S-[1R*,2S*(2S*,3R*)]]-[3-[[3-[[(1,1-Dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-[4-(2-hydroxy-2-methylpropoxy)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-(2-hydroxy-2-methylpropoxy)phenyl]butyl]amino]-2-hydroxy-1-tert-Butyl [(2S,3R)-4-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]butyl}amino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 19
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 874
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