(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide

C31H35Cl2N3O4S — CID 100542012

About (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100542012) has the molecular formula C31H35Cl2N3O4S and a molecular weight of 616.61 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100542012
• Molecular Formula: C31H35Cl2N3O4S
• Molecular Weight: 616.61 g/mol
• Exact Mass: 615.17
• IUPAC Name: (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
• InChI: InChI=1S/C31H35Cl2N3O4S/c1-22-15-17-25(18-16-22)41(39,40)35(2)21-30(37)36(20-26-27(32)13-8-14-28(26)33)29(19-23-9-4-3-5-10-23)31(38)34-24-11-6-7-12-24/h3-5,8-10,13-18,24,29H,6-7,11-12,19-21H2,1-2H3,(H,34,38)/t29-/m0/s1
• InChIKey: KLCKBUFQDKLGRC-LJAQVGFWSA-N
• XLogP: 5.62
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide (CID 100542012) is (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.

What is the InChIKey of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is KLCKBUFQDKLGRC-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35Cl2N3O4S/c1-22-15-17-25(18-16-22)41(39,40)35(2)21-30(37)36(20-26-27(32)13-8-14-28(26)33)29(19-23-9-4-3-5-10-23)31(38)34-24-11-6-7-12-24/h3-5,8-10,13-18,24,29H,6-7,11-12,19-21H2,1-2H3,(H,34,38)/t29-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide?

(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 616.61 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100542012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).