(2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H38ClN3O4S — CID 125097938

About (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125097938) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125097938
• Molecular Formula: C32H38ClN3O4S
• Molecular Weight: 596.19 g/mol
• Exact Mass: 595.23
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1
• InChI: InChI=1S/C32H38ClN3O4S/c1-23-17-24(2)19-28(18-23)36(41(3,39)40)22-31(37)35(21-26-13-7-10-16-29(26)33)30(20-25-11-5-4-6-12-25)32(38)34-27-14-8-9-15-27/h4-7,10-13,16-19,27,30H,8-9,14-15,20-22H2,1-3H3,(H,34,38)/t30-/m1/s1
• InChIKey: QCWUHSAIUGEBNU-SSEXGKCCSA-N
• XLogP: 5.42
• 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	596.19
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125097938) is (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1.

What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is QCWUHSAIUGEBNU-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-23-17-24(2)19-28(18-23)36(41(3,39)40)22-31(37)35(21-26-13-7-10-16-29(26)33)30(20-25-11-5-4-6-12-25)32(38)34-27-14-8-9-15-27/h4-7,10-13,16-19,27,30H,8-9,14-15,20-22H2,1-3H3,(H,34,38)/t30-/m1/s1.

What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 596.19 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125097938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).