(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C32H37Cl2N3O4S — CID 125056824

About (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125056824) has the molecular formula C32H37Cl2N3O4S and a molecular weight of 630.64 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• PubChem CID: 125056824
• Molecular Formula: C32H37Cl2N3O4S
• Molecular Weight: 630.64 g/mol
• Exact Mass: 629.19
• IUPAC Name: (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C32H37Cl2N3O4S/c1-21-9-13-29(14-10-21)42(40,41)37(28-16-22(2)15-23(3)17-28)20-31(38)36(19-25-11-12-26(33)18-30(25)34)24(4)32(39)35-27-7-5-6-8-27/h9-18,24,27H,5-8,19-20H2,1-4H3,(H,35,39)/t24-/m1/s1
• InChIKey: MKQGYIYTLRIOEC-XMMPIXPASA-N
• XLogP: 6.59
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125056824) is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC2CCCC2)c2cc(C)cc(C)c2)cc1.

What is the InChIKey of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

The InChIKey is MKQGYIYTLRIOEC-XMMPIXPASA-N. The full InChI is InChI=1S/C32H37Cl2N3O4S/c1-21-9-13-29(14-10-21)42(40,41)37(28-16-22(2)15-23(3)17-28)20-31(38)36(19-25-11-12-26(33)18-30(25)34)24(4)32(39)35-27-7-5-6-8-27/h9-18,24,27H,5-8,19-20H2,1-4H3,(H,35,39)/t24-/m1/s1.

What are the key properties of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?

(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 630.64 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125056824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).