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

C33H39ClN2O4 — CID 100594011

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

(2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100594011) has the molecular formula C33H39ClN2O4 and a molecular weight of 563.14 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100594011
• Molecular Formula: C33H39ClN2O4
• Molecular Weight: 563.14 g/mol
• Exact Mass: 562.26
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: COc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1OC
• InChI: InChI=1S/C33H39ClN2O4/c1-39-30-19-17-25(22-31(30)40-2)18-20-32(37)36(23-26-13-9-10-16-28(26)34)29(21-24-11-5-3-6-12-24)33(38)35-27-14-7-4-8-15-27/h3,5-6,9-13,16-17,19,22,27,29H,4,7-8,14-15,18,20-21,23H2,1-2H3,(H,35,38)/t29-/m1/s1
• InChIKey: HIAJTNPMXJJVJN-GDLZYMKVSA-N
• XLogP: 6.38
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.14
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100594011) is (2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1OC.

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

The InChIKey is HIAJTNPMXJJVJN-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H39ClN2O4/c1-39-30-19-17-25(22-31(30)40-2)18-20-32(37)36(23-26-13-9-10-16-28(26)34)29(21-24-11-5-3-6-12-24)33(38)35-27-14-7-4-8-15-27/h3,5-6,9-13,16-17,19,22,27,29H,4,7-8,14-15,18,20-21,23H2,1-2H3,(H,35,38)/t29-/m1/s1.

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

(2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 563.14 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100594011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).