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

C31H36N4O4 — CID 10143102

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

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 10143102) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 10143102
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1c1ccc(CN(C(=O)NCCO)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C31H36N4O4/c32-29(37)28(24-9-3-1-4-10-24)34-30(38)27-14-8-7-13-26(27)23-17-15-22(16-18-23)21-35(31(39)33-19-20-36)25-11-5-2-6-12-25/h1-6,9-12,15-18,26-28,36H,7-8,13-14,19-21H2,(H2,32,37)(H,33,39)(H,34,38)/t26-,27+,28-/m0/s1
• InChIKey: AWSRWBVJVVMMDO-IARZGTGTSA-N
• XLogP: 4.01
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide (CID 10143102) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide is NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1c1ccc(CN(C(=O)NCCO)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is AWSRWBVJVVMMDO-IARZGTGTSA-N. The full InChI is InChI=1S/C31H36N4O4/c32-29(37)28(24-9-3-1-4-10-24)34-30(38)27-14-8-7-13-26(27)23-17-15-22(16-18-23)21-35(31(39)33-19-20-36)25-11-5-2-6-12-25/h1-6,9-12,15-18,26-28,36H,7-8,13-14,19-21H2,(H2,32,37)(H,33,39)(H,34,38)/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-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 4.01, 10 rotatable bonds, 4 hydrogen bond donors, and 4 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-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10143102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).