(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C32H37Cl2N3O6S — CID 125057428

About (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125057428) has the molecular formula C32H37Cl2N3O6S and a molecular weight of 662.64 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 125057428
• Molecular Formula: C32H37Cl2N3O6S
• Molecular Weight: 662.64 g/mol
• Exact Mass: 661.18
• IUPAC Name: (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C32H37Cl2N3O6S/c1-21-12-15-25(16-13-21)44(40,41)37(29-18-24(42-3)14-17-30(29)43-4)20-31(38)36(19-26-27(33)10-7-11-28(26)34)22(2)32(39)35-23-8-5-6-9-23/h7,10-18,22-23H,5-6,8-9,19-20H2,1-4H3,(H,35,39)/t22-/m1/s1
• InChIKey: OBHAQZKPBHFGMB-JOCHJYFZSA-N
• XLogP: 5.99
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125057428) is (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The InChIKey is OBHAQZKPBHFGMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H37Cl2N3O6S/c1-21-12-15-25(16-13-21)44(40,41)37(29-18-24(42-3)14-17-30(29)43-4)20-31(38)36(19-26-27(33)10-7-11-28(26)34)22(2)32(39)35-23-8-5-6-9-23/h7,10-18,22-23H,5-6,8-9,19-20H2,1-4H3,(H,35,39)/t22-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 662.64 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125057428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).