(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C36H37Cl2N3O4S — CID 125094315

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125094315) has the molecular formula C36H37Cl2N3O4S and a molecular weight of 678.68 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125094315
• Molecular Formula: C36H37Cl2N3O4S
• Molecular Weight: 678.68 g/mol
• Exact Mass: 677.19
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H37Cl2N3O4S/c1-26-31(37)21-12-22-33(26)41(46(44,45)30-18-6-3-7-19-30)25-35(42)40(24-28-15-8-11-20-32(28)38)34(23-27-13-4-2-5-14-27)36(43)39-29-16-9-10-17-29/h2-8,11-15,18-22,29,34H,9-10,16-17,23-25H2,1H3,(H,39,43)/t34-/m1/s1
• InChIKey: MFYKBFWYPHKITR-UUWRZZSWSA-N
• XLogP: 7.20
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125094315) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1c(Cl)cccc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is MFYKBFWYPHKITR-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H37Cl2N3O4S/c1-26-31(37)21-12-22-33(26)41(46(44,45)30-18-6-3-7-19-30)25-35(42)40(24-28-15-8-11-20-32(28)38)34(23-27-13-4-2-5-14-27)36(43)39-29-16-9-10-17-29/h2-8,11-15,18-22,29,34H,9-10,16-17,23-25H2,1H3,(H,39,43)/t34-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 678.68 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125094315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).