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5S-(((2-Isopropyl-4-oxazolyl)methoxycarbonyl)valinyl)amino-2-(t-butyloxycarbonyl)amino-4S-hydroxy-1-(4-fluorophenyl)-6-phenyl-2-azahexane

HCID 475593
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Basic information

CAS
162739-42-6
Standard SMILES
CC(C)c1nc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)C(C)C)co1
InChIKey
GBXAMJUMUFKZAX-DTXPUJKBSA-N
Molecular formula
C35H48FN5O7
Average molar mass
669.8 g/mol
Monoisotopic mass
669.35377705

Names & identifiers

Preferred name
5S-(((2-Isopropyl-4-oxazolyl)methoxycarbonyl)valinyl)amino-2-(t-butyloxycarbonyl)amino-4S-hydroxy-1-(4-fluorophenyl)-6-phenyl-2-azahexane
IUPAC
tert-butyl N-[(4-fluorophenyl)methyl-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methoxycarbonylamino]butanoyl]amino]-4-phenylbutyl]amino]carbamate

Names & synonyms

162739-42-65S-(((2-Isopropyl-4-oxazolyl)methoxycarbonyl)valinyl)amino-2-(t-butyloxycarbonyl)amino-4S-hydroxy-1-(4-fluorophenyl)-6-phenyl-2-azahexaneDTXSID10936740(2-isopropyloxazol-4-yl)methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[(tert-butoxycarbonylamino)-[(4-fluorophenyl)methyl]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate(2S)-N-[(2S,3S)-4-{2-[tert-Butoxy(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]hydrazin-1-yl}-3-hydroxy-1-phenylbutan-2-yl]-2-[(hydroxy{[2-(propan-2-yl)-1,3-oxazol-4-yl]methoxy}methylidene)amino]-3-methylbutanimidic acidN-(4-{2-[tert-Butoxy(hydroxy)methylidene]-1-[(4-fluorophenyl)methyl]hydrazinyl}-3-hydroxy-1-phenylbutan-2-yl)-2-[(hydroxy{[2-(propan-2-yl)-1,3-oxazol-4-yl]methoxy}methylidene)amino]-3-methylbutanimidic acid

Database identifiers

CAS
162739-42-6
PubChem CID
475593
DTXSID
DTXSID10936740

Properties

Computed structural properties

XLogP
5.7
Topological polar surface area
155 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
10
Rotatable bonds
18
Heavy atoms
48
Formal charge
0
Complexity
998

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Compound notes

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