N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide

C31H35N5O5 — CID 19037725

IUPACN-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
SMILESCC(=O)N(N1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)CC(c2ccccc2)CC1c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H35N5O5/c1-21(37)35(31(2,3)4)34-28(23-14-9-6-10-15-23)19-24(22-12-7-5-8-13-22)18-27(29(34)38)33-30(39)32-25-16-11-17-26(20-25)36(40)41/h5-17,20,24,27-28H,18-19H2,1-4H3,(H2,32,33,39)
InChIKeyHNPRCBKGTYZFQJ-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.79
Rot. Bonds6

About N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide

N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide (PubChem CID 19037725) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
PubChem CID19037725
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC NameN-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
SMILESCC(=O)N(N1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)CC(c2ccccc2)CC1c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H35N5O5/c1-21(37)35(31(2,3)4)34-28(23-14-9-6-10-15-23)19-24(22-12-7-5-8-13-22)18-27(29(34)38)33-30(39)32-25-16-11-17-26(20-25)36(40)41/h5-17,20,24,27-28H,18-19H2,1-4H3,(H2,32,33,39)
InChIKeyHNPRCBKGTYZFQJ-UHFFFAOYSA-N
XLogP5.79
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.79
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 N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide 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

1-(3-nitrophenyl)-3-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]urea
CID 27518401
N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide
CID 67726022
1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea
CID 27521993
2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide
CID 2969778
3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide
CID 57304078
N-(3-nitrophenyl)-2,2-diphenylpropanamide
CID 766973
4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79193448
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936
N-methyl-4-[(3-nitrophenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 60600666
trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2267020
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide (CID 19037725) is N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide is CC(=O)N(N1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)CC(c2ccccc2)CC1c1ccccc1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
The InChIKey is HNPRCBKGTYZFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-21(37)35(31(2,3)4)34-28(23-14-9-6-10-15-23)19-24(22-12-7-5-8-13-22)18-27(29(34)38)33-30(39)32-25-16-11-17-26(20-25)36(40)41/h5-17,20,24,27-28H,18-19H2,1-4H3,(H2,32,33,39).
What are the key properties of N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide has a molecular weight of 557.65 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide is sourced from PubChem (CID 19037725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).