trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide

C31H36N4O3 — CID 10279296

IUPACtrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCN(C)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H36N4O3/c1-34(2)31(38)35(25-13-7-4-8-14-25)21-22-17-19-23(20-18-22)26-15-9-10-16-27(26)30(37)33-28(29(32)36)24-11-5-3-6-12-24/h3-8,11-14,17-20,26-28H,9-10,15-16,21H2,1-2H3,(H2,32,36)(H,33,37)/t26-,27+,28-/m0/s1
InChIKeyOFPFBVFAKPTMSS-IARZGTGTSA-N
MW512.65 g/mol
LogP4.99
Rot. Bonds8

About trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 10279296) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID10279296
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCN(C)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C31H36N4O3/c1-34(2)31(38)35(25-13-7-4-8-14-25)21-22-17-19-23(20-18-22)26-15-9-10-16-27(26)30(37)33-28(29(32)36)24-11-5-3-6-12-24/h3-8,11-14,17-20,26-28H,9-10,15-16,21H2,1-2H3,(H2,32,36)(H,33,37)/t26-,27+,28-/m0/s1
InChIKeyOFPFBVFAKPTMSS-IARZGTGTSA-N
XLogP4.99
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide (CID 10279296) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide is CN(C)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is OFPFBVFAKPTMSS-IARZGTGTSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-34(2)31(38)35(25-13-7-4-8-14-25)21-22-17-19-23(20-18-22)26-15-9-10-16-27(26)30(37)33-28(29(32)36)24-11-5-3-6-12-24/h3-8,11-14,17-20,26-28H,9-10,15-16,21H2,1-2H3,(H2,32,36)(H,33,37)/t26-,27+,28-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10279296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).