benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate

C25H22N4O4 — CID 71595905

IUPACbenzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)c1cnc(-c2ccc([N+](=O)[O-])cc2)[nH]1)OCc1ccccc1
InChIInChI=1S/C25H22N4O4/c30-25(33-17-19-9-5-2-6-10-19)28-22(15-18-7-3-1-4-8-18)23-16-26-24(27-23)20-11-13-21(14-12-20)29(31)32/h1-14,16,22H,15,17H2,(H,26,27)(H,28,30)/t22-/m0/s1
InChIKeyRLTMPUIYQPOSTK-QFIPXVFZSA-N
MW442.48 g/mol
LogP5.20
Rot. Bonds8

About benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate

benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate (PubChem CID 71595905) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate
PubChem CID71595905
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Namebenzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)c1cnc(-c2ccc([N+](=O)[O-])cc2)[nH]1)OCc1ccccc1
InChIInChI=1S/C25H22N4O4/c30-25(33-17-19-9-5-2-6-10-19)28-22(15-18-7-3-1-4-8-18)23-16-26-24(27-23)20-11-13-21(14-12-20)29(31)32/h1-14,16,22H,15,17H2,(H,26,27)(H,28,30)/t22-/m0/s1
InChIKeyRLTMPUIYQPOSTK-QFIPXVFZSA-N
XLogP5.20
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate 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

(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
benzyl N-(4-nitroanilino)carbamate
CID 101274161
benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2218066
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;benzyl N-[(2R)-1-(4-aminophenyl)propan-2-yl]carbamate;benzyl N-[(2R)-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 160907290
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
benzyl N-[(2R,3S)-1-ethoxy-3-[(4-nitrophenyl)methyl]-2-propylpentyl]carbamate
CID 135004630

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate (CID 71595905) is benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate is O=C(N[C@@H](Cc1ccccc1)c1cnc(-c2ccc([N+](=O)[O-])cc2)[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate?
The InChIKey is RLTMPUIYQPOSTK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N4O4/c30-25(33-17-19-9-5-2-6-10-19)28-22(15-18-7-3-1-4-8-18)23-16-26-24(27-23)20-11-13-21(14-12-20)29(31)32/h1-14,16,22H,15,17H2,(H,26,27)(H,28,30)/t22-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate?
benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate has a molecular weight of 442.48 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[2-(4-nitrophenyl)-1H-imidazol-5-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 71595905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).