N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide

C34H40Cl2N2O2 — CID 133254073

About N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 133254073) has the molecular formula C34H40Cl2N2O2 and a molecular weight of 579.61 g/mol. Its IUPAC name is N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 133254073
• Molecular Formula: C34H40Cl2N2O2
• Molecular Weight: 579.61 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
• SMILES: CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C34H40Cl2N2O2/c1-24(2)28-17-13-25(14-18-28)16-20-33(39)38(23-27-15-19-30(35)31(36)21-27)32(22-26-9-5-3-6-10-26)34(40)37-29-11-7-4-8-12-29/h3,5-6,9-10,13-15,17-19,21,24,29,32H,4,7-8,11-12,16,20,22-23H2,1-2H3,(H,37,40)
• InChIKey: NJYNVMBJXQTNSU-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide (CID 133254073) is N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide is CC(C)c1ccc(CCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide?

The InChIKey is NJYNVMBJXQTNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N2O2/c1-24(2)28-17-13-25(14-18-28)16-20-33(39)38(23-27-15-19-30(35)31(36)21-27)32(22-26-9-5-3-6-10-26)34(40)37-29-11-7-4-8-12-29/h3,5-6,9-10,13-15,17-19,21,24,29,32H,4,7-8,11-12,16,20,22-23H2,1-2H3,(H,37,40).

What are the key properties of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide?

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 579.61 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133254073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).