(2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H34Cl2N2O2 — CID 100594261

About (2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100594261) has the molecular formula C31H34Cl2N2O2 and a molecular weight of 537.53 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100594261
• Molecular Formula: C31H34Cl2N2O2
• Molecular Weight: 537.53 g/mol
• Exact Mass: 536.20
• IUPAC Name: (2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C31H34Cl2N2O2/c32-27-17-9-7-13-24(27)19-20-30(36)35(22-25-14-8-10-18-28(25)33)29(21-23-11-3-1-4-12-23)31(37)34-26-15-5-2-6-16-26/h1,3-4,7-14,17-18,26,29H,2,5-6,15-16,19-22H2,(H,34,37)/t29-/m0/s1
• InChIKey: CLOWLYVQDLWJKU-LJAQVGFWSA-N
• XLogP: 7.01
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100594261) is (2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1Cl.

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

The InChIKey is CLOWLYVQDLWJKU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34Cl2N2O2/c32-27-17-9-7-13-24(27)19-20-30(36)35(22-25-14-8-10-18-28(25)33)29(21-23-11-3-1-4-12-23)31(37)34-26-15-5-2-6-16-26/h1,3-4,7-14,17-18,26,29H,2,5-6,15-16,19-22H2,(H,34,37)/t29-/m0/s1.

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

(2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 537.53 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100594261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).