(1S-(1R*,2S*(2S*,3R*)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-(4-(2-hydroxy-2-(3-pyridinyl)ethoxy)phenyl)butyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic Acid, 1,1-Dimethylethyl ester
Basic information
- CAS
162541-02-8- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(O)c2cccnc2)cc1)NC(=O)OC(C)(C)C- InChIKey
XBPZCWQSUUUWSF-LUPTZNFISA-N- Molecular formula
- C37H52N4O8
- Average molar mass
- 680.8 g/mol
- Monoisotopic mass
- 680.37851463
Names & identifiers
- Preferred name
- (1S-(1R*,2S*(2S*,3R*)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-(4-(2-hydroxy-2-(3-pyridinyl)ethoxy)phenyl)butyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic Acid, 1,1-Dimethylethyl ester
- IUPAC
- tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-hydroxy-2-pyridin-3-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Names & synonyms
162541-02-812-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxy-2-(3-pyridinyl)ethoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester(1S-(1R*,2S*(2S*,3R*)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-(4-(2-hydroxy-2-(3-pyridinyl)ethoxy)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-(3-pyridinyl)ethoxy]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-(3-pyridinyl)ethoxy]phenyl]methyl]-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl esterRefChem:205276BDBM673DTXSID40936713[1S-[1R*,2S*(2S*,3R*)]]-[3-[[3-[[(1,1-Dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-[4-[2-hydroxy-2-(3-pyridinyl)ethoxy]phenyl]butyl]amino]-2-hydroxy-1-tert-Butyl hydrogen [(2S,3R)-4-{[(2R,3S)-3-{[tert-butoxy(hydroxy)methylidene]amino}-2-hydroxy-4-{4-[2-hydroxy-2-(pyridin-3-yl)ethoxy]phenyl}butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbonimidate
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 20
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 959
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