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

C35H43ClN2O4 — CID 100605038

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

(2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100605038) has the molecular formula C35H43ClN2O4 and a molecular weight of 591.19 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100605038
• Molecular Formula: C35H43ClN2O4
• Molecular Weight: 591.19 g/mol
• Exact Mass: 590.29
• IUPAC Name: (2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1OCC
• InChI: InChI=1S/C35H43ClN2O4/c1-3-41-32-21-17-27(24-33(32)42-4-2)18-22-34(39)38(25-28-15-19-29(36)20-16-28)31(23-26-11-7-5-8-12-26)35(40)37-30-13-9-6-10-14-30/h5,7-8,11-12,15-17,19-21,24,30-31H,3-4,6,9-10,13-14,18,22-23,25H2,1-2H3,(H,37,40)/t31-/m1/s1
• InChIKey: QRVPLNYTZJKLFH-WJOKGBTCSA-N
• XLogP: 7.16
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.19
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100605038) is (2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1OCC.

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

The InChIKey is QRVPLNYTZJKLFH-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H43ClN2O4/c1-3-41-32-21-17-27(24-33(32)42-4-2)18-22-34(39)38(25-28-15-19-29(36)20-16-28)31(23-26-11-7-5-8-12-26)35(40)37-30-13-9-6-10-14-30/h5,7-8,11-12,15-17,19-21,24,30-31H,3-4,6,9-10,13-14,18,22-23,25H2,1-2H3,(H,37,40)/t31-/m1/s1.

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

(2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 591.19 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-chlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100605038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).