3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide

C38H53N3O3 — CID 130372872

IUPAC3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide
SMILESCc1ccccc1N1CCCC(Cc2ccc(C(=O)NCCCC3CCCCC(=O)C3)cc2NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C38H53N3O3/c1-28-11-5-8-18-36(28)41-23-10-14-30(21-24-41)25-32-19-20-33(27-35(32)40-38(44)31-15-3-2-4-16-31)37(43)39-22-9-13-29-12-6-7-17-34(42)26-29/h5,8,11,18-20,27,29-31H,2-4,6-7,9-10,12-17,21-26H2,1H3,(H,39,43)(H,40,44)
InChIKeyZTSTWXMISVSGDF-UHFFFAOYSA-N
MW599.86 g/mol
LogP8.02
Rot. Bonds10

About 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide

3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide (PubChem CID 130372872) has the molecular formula C38H53N3O3 and a molecular weight of 599.86 g/mol. Its IUPAC name is 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide.

Molecular Properties

Compound Name3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide
PubChem CID130372872
Molecular FormulaC38H53N3O3
Molecular Weight599.86 g/mol
Exact Mass599.41
IUPAC Name3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide
SMILESCc1ccccc1N1CCCC(Cc2ccc(C(=O)NCCCC3CCCCC(=O)C3)cc2NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C38H53N3O3/c1-28-11-5-8-18-36(28)41-23-10-14-30(21-24-41)25-32-19-20-33(27-35(32)40-38(44)31-15-3-2-4-16-31)37(43)39-22-9-13-29-12-6-7-17-34(42)26-29/h5,8,11,18-20,27,29-31H,2-4,6-7,9-10,12-17,21-26H2,1H3,(H,39,43)(H,40,44)
InChIKeyZTSTWXMISVSGDF-UHFFFAOYSA-N
XLogP8.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.86
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide 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

N-[2-[[1-(2-methylphenyl)piperidin-4-yl]methyl]-5-[3-(4-oxocycloheptyl)propylcarbamoyl]phenyl]-5-propylfuran-3-carboxamide
CID 130372694
2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 123486719
N-[5-[3-(cyclohexylmethylcarbamoylamino)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 71234414
3-[(2-fluorobenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 130372829
N-(4-methyl-2-pyrrolidin-1-ylphenyl)cyclohexanecarboxamide
CID 168512570
4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 71224768
3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71234506
5-ethyl-N-[2-[1-(2-methylphenyl)piperidin-4-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
CID 144513818
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-5-propan-2-ylthiophene-3-carboxamide
CID 71234088
N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide
CID 130372728
5-methoxy-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 71234024
5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 123310777

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide?
The IUPAC name of 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide (CID 130372872) is 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide.
What is the SMILES notation for 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide?
The canonical SMILES for 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide is Cc1ccccc1N1CCCC(Cc2ccc(C(=O)NCCCC3CCCCC(=O)C3)cc2NC(=O)C2CCCCC2)CC1.
What is the InChIKey of 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide?
The InChIKey is ZTSTWXMISVSGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O3/c1-28-11-5-8-18-36(28)41-23-10-14-30(21-24-41)25-32-19-20-33(27-35(32)40-38(44)31-15-3-2-4-16-31)37(43)39-22-9-13-29-12-6-7-17-34(42)26-29/h5,8,11,18-20,27,29-31H,2-4,6-7,9-10,12-17,21-26H2,1H3,(H,39,43)(H,40,44).
What are the key properties of 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide?
3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide has a molecular weight of 599.86 g/mol, XLogP of 8.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonylamino)-4-[[1-(2-methylphenyl)azepan-4-yl]methyl]-N-[3-(3-oxocycloheptyl)propyl]benzamide is sourced from PubChem (CID 130372872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).