Carbamic acid, (2-hydroxy-2-(10-(1-methylethyl)-9,12-dioxo-2,5-dioxa-8,11,14-triazabicyclo(14.2.2)eicosa-16,18,19-trien-13-yl)-1-(phenylmethyl)ethyl)-, 1,1-dimethylethyl ester, (10S-(10R,13S(1R,2S)))-

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Basic information

CAS: 180968-15-4
Standard SMILES: CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2ccc(cc2)OCCOCCNC1=O
InChIKey: KVGCZGXPZTZUIK-YVHASNINSA-N
Molecular formula: C32H46N4O7
Average molar mass: 598.7 g/mol
Monoisotopic mass: 598.33664982

Names & identifiers

Preferred name: Carbamic acid, (2-hydroxy-2-(10-(1-methylethyl)-9,12-dioxo-2,5-dioxa-8,11,14-triazabicyclo(14.2.2)eicosa-16,18,19-trien-13-yl)-1-(phenylmethyl)ethyl)-, 1,1-dimethylethyl ester, (10S-(10R*,13S*(1R*,2S*)))-
IUPAC: tert-butyl N-[(1R,2S)-1-[(10S,13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate

Names & synonyms

180968-15-4Carbamic acid, (2-hydroxy-2-(10-(1-methylethyl)-9,12-dioxo-2,5-dioxa-8,11,14-triazabicyclo(14.2.2)eicosa-16,18,19-trien-13-yl)-1-(phenylmethyl)ethyl)-, 1,1-dimethylethyl ester, (10S-(10R*,13S*(1R*,2S*)))-(1'S,2'S,9S,12R)-12-(2'-(((1,1-Dimethylethoxy)carbonyl)amino)-1'-hydroxy-3'-phenylprop-1'-yl)-9-(1-methylethyl)-7,10,13-triaza-1,4-dioxa-8,11-dioxo(14)paracyclophane(1'S,2'S,9S,12R)-12-[2'-[[(1,1-Dimethylethoxy)carbonyl]amino]-1'-hydroxy-3'-phenylprop-1'-yl]-9-(1-methylethyl)-7,10,13-triaza-1,4-dioxa-8,11-dioxo[14]paracyclophane1OH-2BocNH-3PhPr [14]paracyclophane deriv.CHEMBL111906DTXSID60171043tert-Butyl {(1R,2S)-1-[(10S,13R)-9,12-dioxo-10-(propan-2-yl)-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl}carbamatetert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-2-[(4R,7S)-7-isopropyl-5,8-dioxo-12,15-dioxa-3,6,9-triazabicyclo[14.2.2]icosa-1(19),16(20),17-trien-4-yl]ethyl]carbamate

Database identifiers

CAS: 180968-15-4

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 147 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 43
Formal charge: 0
Complexity: 866

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