(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C29H29Cl3N2O3 — CID 100504165

About (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100504165) has the molecular formula C29H29Cl3N2O3 and a molecular weight of 559.92 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100504165
• Molecular Formula: C29H29Cl3N2O3
• Molecular Weight: 559.92 g/mol
• Exact Mass: 558.12
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H29Cl3N2O3/c30-22-12-10-21(11-13-22)18-34(28(35)19-37-27-15-14-23(31)17-25(27)32)26(16-20-6-2-1-3-7-20)29(36)33-24-8-4-5-9-24/h1-3,6-7,10-15,17,24,26H,4-5,8-9,16,18-19H2,(H,33,36)/t26-/m0/s1
• InChIKey: KTGMJZMDKJHVFA-SANMLTNESA-N
• XLogP: 6.72
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.92
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100504165) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Cl.

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

The InChIKey is KTGMJZMDKJHVFA-SANMLTNESA-N. The full InChI is InChI=1S/C29H29Cl3N2O3/c30-22-12-10-21(11-13-22)18-34(28(35)19-37-27-15-14-23(31)17-25(27)32)26(16-20-6-2-1-3-7-20)29(36)33-24-8-4-5-9-24/h1-3,6-7,10-15,17,24,26H,4-5,8-9,16,18-19H2,(H,33,36)/t26-/m0/s1.

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

(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 559.92 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100504165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).