2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

C34H41ClN2O4 — CID 133248113

About 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248113) has the molecular formula C34H41ClN2O4 and a molecular weight of 577.16 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133248113
• Molecular Formula: C34H41ClN2O4
• Molecular Weight: 577.16 g/mol
• Exact Mass: 576.28
• IUPAC Name: 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1OCC
• InChI: InChI=1S/C34H41ClN2O4/c1-3-40-31-19-17-26(23-32(31)41-4-2)18-20-33(38)37(24-27-13-10-14-28(35)21-27)30(22-25-11-6-5-7-12-25)34(39)36-29-15-8-9-16-29/h5-7,10-14,17,19,21,23,29-30H,3-4,8-9,15-16,18,20,22,24H2,1-2H3,(H,36,39)
• InChIKey: XZVSAKAEXSBWSN-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.16
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248113) is 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is CCOc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1OCC.

What is the InChIKey of 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is XZVSAKAEXSBWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN2O4/c1-3-40-31-19-17-26(23-32(31)41-4-2)18-20-33(38)37(24-27-13-10-14-28(35)21-27)30(22-25-11-6-5-7-12-25)34(39)36-29-15-8-9-16-29/h5-7,10-14,17,19,21,23,29-30H,3-4,8-9,15-16,18,20,22,24H2,1-2H3,(H,36,39).

What are the key properties of 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide?

2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 577.16 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).