(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

C31H34Cl2N2O2 — CID 100537311

About (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100537311) has the molecular formula C31H34Cl2N2O2 and a molecular weight of 537.53 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100537311
• Molecular Formula: C31H34Cl2N2O2
• Molecular Weight: 537.53 g/mol
• Exact Mass: 536.20
• IUPAC Name: (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C31H34Cl2N2O2/c1-21-12-13-22(2)25(16-21)19-30(36)35(20-24-14-15-27(32)28(33)17-24)29(18-23-8-4-3-5-9-23)31(37)34-26-10-6-7-11-26/h3-5,8-9,12-17,26,29H,6-7,10-11,18-20H2,1-2H3,(H,34,37)/t29-/m0/s1
• InChIKey: OIMLSGYWXVIKRO-LJAQVGFWSA-N
• XLogP: 6.85
• 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	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (CID 100537311) is (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is Cc1ccc(C)c(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.

What is the InChIKey of (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is OIMLSGYWXVIKRO-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34Cl2N2O2/c1-21-12-13-22(2)25(16-21)19-30(36)35(20-24-14-15-27(32)28(33)17-24)29(18-23-8-4-3-5-9-23)31(37)34-26-10-6-7-11-26/h3-5,8-9,12-17,26,29H,6-7,10-11,18-20H2,1-2H3,(H,34,37)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 537.53 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100537311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).