N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide

C31H38N2O6 — CID 25311577

About N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide (PubChem CID 25311577) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide
• PubChem CID: 25311577
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc(OC)c1OC
• InChI: InChI=1S/C31H38N2O6/c1-21-10-8-11-22(18-21)15-16-33(31(35)25-14-9-17-39-25)28(30(34)32-24-12-6-5-7-13-24)23-19-26(36-2)29(38-4)27(20-23)37-3/h8-11,14,17-20,24,28H,5-7,12-13,15-16H2,1-4H3,(H,32,34)/t28-/m1/s1
• InChIKey: OVOSQGVHMAJKMW-MUUNZHRXSA-N
• XLogP: 5.49
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide?

The IUPAC name of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide (CID 25311577) is N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide?

The canonical SMILES for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(CCc2cccc(C)c2)C(=O)c2ccco2)cc(OC)c1OC.

What is the InChIKey of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide?

The InChIKey is OVOSQGVHMAJKMW-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-21-10-8-11-22(18-21)15-16-33(31(35)25-14-9-17-39-25)28(30(34)32-24-12-6-5-7-13-24)23-19-26(36-2)29(38-4)27(20-23)37-3/h8-11,14,17-20,24,28H,5-7,12-13,15-16H2,1-4H3,(H,32,34)/t28-/m1/s1.

What are the key properties of N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide?

N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide has a molecular weight of 534.65 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[2-(3-methylphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 25311577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).