(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C32H37Cl2N3O6S — CID 100540124

About (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100540124) has the molecular formula C32H37Cl2N3O6S and a molecular weight of 662.64 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100540124
• Molecular Formula: C32H37Cl2N3O6S
• Molecular Weight: 662.64 g/mol
• Exact Mass: 661.18
• IUPAC Name: (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1
• InChI: InChI=1S/C32H37Cl2N3O6S/c1-42-24-16-17-30(43-2)28(19-24)37(44(3,40)41)21-31(38)36(20-25-26(33)14-9-15-27(25)34)29(18-22-10-5-4-6-11-22)32(39)35-23-12-7-8-13-23/h4-6,9-11,14-17,19,23,29H,7-8,12-13,18,20-21H2,1-3H3,(H,35,39)/t29-/m0/s1
• InChIKey: ODNHHSNURMBFLO-LJAQVGFWSA-N
• XLogP: 5.48
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100540124) is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1.

What is the InChIKey of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is ODNHHSNURMBFLO-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37Cl2N3O6S/c1-42-24-16-17-30(43-2)28(19-24)37(44(3,40)41)21-31(38)36(20-25-26(33)14-9-15-27(25)34)29(18-22-10-5-4-6-11-22)32(39)35-23-12-7-8-13-23/h4-6,9-11,14-17,19,23,29H,7-8,12-13,18,20-21H2,1-3H3,(H,35,39)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 662.64 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100540124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).