(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide

C31H34Cl2N2O2 — CID 100647701

About (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100647701) has the molecular formula C31H34Cl2N2O2 and a molecular weight of 537.53 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100647701
• Molecular Formula: C31H34Cl2N2O2
• Molecular Weight: 537.53 g/mol
• Exact Mass: 536.20
• IUPAC Name: (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C31H34Cl2N2O2/c1-22-12-14-24(15-13-22)19-30(36)35(21-25-16-17-26(32)20-28(25)33)29(18-23-8-4-2-5-9-23)31(37)34-27-10-6-3-7-11-27/h2,4-5,8-9,12-17,20,27,29H,3,6-7,10-11,18-19,21H2,1H3,(H,34,37)/t29-/m0/s1
• InChIKey: QMUOFJIIURAHPR-LJAQVGFWSA-N
• XLogP: 6.93
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide (CID 100647701) is (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide is Cc1ccc(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is QMUOFJIIURAHPR-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34Cl2N2O2/c1-22-12-14-24(15-13-22)19-30(36)35(21-25-16-17-26(32)20-28(25)33)29(18-23-8-4-2-5-9-23)31(37)34-27-10-6-3-7-11-27/h2,4-5,8-9,12-17,20,27,29H,3,6-7,10-11,18-19,21H2,1H3,(H,34,37)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 537.53 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100647701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).