12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-(phenylmethyl)-9-(4-pyridinylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
Basic information
- CAS
162538-25-2- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccncc1)NC(=O)OC(C)(C)C- InChIKey
HFYNRTHTPCWYOT-CXSMSNRLSA-N- Molecular formula
- C29H44N4O6
- Average molar mass
- 544.7 g/mol
- Monoisotopic mass
- 544.32608514
Names & identifiers
- Preferred name
- 12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-(phenylmethyl)-9-(4-pyridinylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
- IUPAC
- tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-pyridin-4-ylbutan-2-yl]carbamate
Names & synonyms
162538-25-212-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-(phenylmethyl)-9-(4-pyridinylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-DTXSID00167389(1S-(1R,2S(2S,3R)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-phenylbutyl)amino)-2-hydroxy-1-(4-pyridinylmethyl)propyl)carbamic Acid, 1,1-Dimethylethyl ester12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-(phenylmethyl)-9-(4-pyridinylmethyl)-, 1,1-dimethylethyl ester, [3S-(3R*,4S*,8S*,9R*)]-RefChem:236418DTXCID2089880[1S-[1R*,2S*(2S*,3R*)]]-[3-[[3-[[(1,1-Dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(4-pyridinylmethyl)propyl]carbamic Acid, 1,1-Dimethylethyl esterBDBM665CHEMBL299054tert-Butyl [(2S,3R)-4-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}amino)-3-hydroxy-1-(pyridin-4-yl)butan-2-yl]carbamatetert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-(4-pyridyl)butyl]amino]-2-hydroxy-propyl]carbamate
Show more names
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-(pyridin-4-yl)butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 16
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 726
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