12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-, 1-(hydroxymethyl)cyclobutyl ester, (3S-(3R,4S,8S,9R))-

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Basic information

CAS: 162540-60-5
Standard SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1(CO)CCC1
InChIKey: GWOLGQLCRSIHJT-GWMMUDDPSA-N
Molecular formula: C31H45N3O7
Average molar mass: 571.7 g/mol
Monoisotopic mass: 571.32575078

Names & identifiers

Preferred name: 12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-, 1-(hydroxymethyl)cyclobutyl ester, (3S-(3R*,4S*,8S*,9R*))-
IUPAC: tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[1-(hydroxymethyl)cyclobutyl]oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate

Names & synonyms

162540-60-5CHEMBL43559412-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-, 1-(hydroxymethyl)cyclobutyl ester, (3S-(3R*,4S*,8S*,9R*))-4,8-Dihydroxy-14-hydroxy-13,13-trimethylene-11-oxo-3,9-bis(phenylmethyl)-12-oxa-2,6,10-triazatetradecanoic acid, 1,1-dimethylethyl-ester, (3S-(3R,4S,8S,9R))-12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-, 1-(hydroxymethyl)cyclobutyl ester, [3S-(3R*,4S*,8S*,9R*)]-DTXSID00167400BDBM50286504[1-(hydroxymethyl)cyclobutyl] N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate{(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,3S)-2-hydroxy-3-(1-hydroxymethyl-cyclobutoxycarbonylamino)-4-phenyl-butylamino]-propyl}-carbamic acid tert-butyl ester4,8-Dihydroxy-14-hydroxy-13,13-trimethylene-11-oxo-3,9-bis(phenylmethyl)-12-oxa-2,6,10-triazatetradecanoic acid, 1,1-dimethylethyl-ester, [3S-(3R*,4S*,8S*,9R*)]-tert-Butyl 1-(hydroxymethyl)cyclobutyl {azanediylbis[(2S,3R)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate

Database identifiers

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 149 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 17
Heavy atoms: 41
Formal charge: 0
Complexity: 789

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