benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate

C30H25NO4 — CID 59510769

IUPACbenzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H25NO4/c32-28(24-17-9-3-10-18-24)26(29(33)25-19-11-4-12-20-25)27(23-15-7-2-8-16-23)31-30(34)35-21-22-13-5-1-6-14-22/h1-20,26-27H,21H2,(H,31,34)/t27-/m0/s1
InChIKeyIMRSKKNWMTZIHO-MHZLTWQESA-N
MW463.53 g/mol
LogP6.04
Rot. Bonds9

About benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate

benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate (PubChem CID 59510769) has the molecular formula C30H25NO4 and a molecular weight of 463.53 g/mol. Its IUPAC name is benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate
PubChem CID59510769
Molecular FormulaC30H25NO4
Molecular Weight463.53 g/mol
Exact Mass463.18
IUPAC Namebenzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate
SMILESO=C(N[C@@H](c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C30H25NO4/c32-28(24-17-9-3-10-18-24)26(29(33)25-19-11-4-12-20-25)27(23-15-7-2-8-16-23)31-30(34)35-21-22-13-5-1-6-14-22/h1-20,26-27H,21H2,(H,31,34)/t27-/m0/s1
InChIKeyIMRSKKNWMTZIHO-MHZLTWQESA-N
XLogP6.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate?
The IUPAC name of benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate (CID 59510769) is benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate is O=C(N[C@@H](c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate?
The InChIKey is IMRSKKNWMTZIHO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H25NO4/c32-28(24-17-9-3-10-18-24)26(29(33)25-19-11-4-12-20-25)27(23-15-7-2-8-16-23)31-30(34)35-21-22-13-5-1-6-14-22/h1-20,26-27H,21H2,(H,31,34)/t27-/m0/s1.
What are the key properties of benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate?
benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate has a molecular weight of 463.53 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-2-benzoyl-3-oxo-1,3-diphenylpropyl]carbamate is sourced from PubChem (CID 59510769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).