tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate

C35H35NO4 — CID 87428032

IUPACtert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
SMILESCOc1ccc(C(=O)C[C@@H](c2ccccc2)[C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H35NO4/c1-35(2,3)40-34(38)33(36-32(27-16-10-6-11-17-27)28-18-12-7-13-19-28)30(25-14-8-5-9-15-25)24-31(37)26-20-22-29(39-4)23-21-26/h5-23,30,33H,24H2,1-4H3/t30-,33+/m0/s1
InChIKeyYJVNZLGYPDAMRQ-BZKUTMRRSA-N
MW533.67 g/mol
LogP7.30
Rot. Bonds10

About tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate

tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate (PubChem CID 87428032) has the molecular formula C35H35NO4 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
PubChem CID87428032
Molecular FormulaC35H35NO4
Molecular Weight533.67 g/mol
Exact Mass533.26
IUPAC Nametert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
SMILESCOc1ccc(C(=O)C[C@@H](c2ccccc2)[C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H35NO4/c1-35(2,3)40-34(38)33(36-32(27-16-10-6-11-17-27)28-18-12-7-13-19-28)30(25-14-8-5-9-15-25)24-31(37)26-20-22-29(39-4)23-21-26/h5-23,30,33H,24H2,1-4H3/t30-,33+/m0/s1
InChIKeyYJVNZLGYPDAMRQ-BZKUTMRRSA-N
XLogP7.30
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 132548165
tert-butyl 5-(4-methoxyphenyl)-2,3-dimethyl-5-oxopentanoate
CID 73073742
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
CID 27153365
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 101235083
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
CID 164671324
1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 11465269
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate
CID 135027694
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate?
The IUPAC name of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate (CID 87428032) is tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate?
The canonical SMILES for tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate is COc1ccc(C(=O)C[C@@H](c2ccccc2)[C@@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate?
The InChIKey is YJVNZLGYPDAMRQ-BZKUTMRRSA-N. The full InChI is InChI=1S/C35H35NO4/c1-35(2,3)40-34(38)33(36-32(27-16-10-6-11-17-27)28-18-12-7-13-19-28)30(25-14-8-5-9-15-25)24-31(37)26-20-22-29(39-4)23-21-26/h5-23,30,33H,24H2,1-4H3/t30-,33+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate?
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate has a molecular weight of 533.67 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate is sourced from PubChem (CID 87428032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).