2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H33Cl2N3O4S — CID 133172167

About 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133172167) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133172167
• Molecular Formula: C29H33Cl2N3O4S
• Molecular Weight: 590.57 g/mol
• Exact Mass: 589.16
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H33Cl2N3O4S/c1-21(2)18-32-29(36)27(17-22-7-5-4-6-8-22)34(19-23-9-11-24(30)12-10-23)28(35)20-33(3)39(37,38)26-15-13-25(31)14-16-26/h4-16,21,27H,17-20H2,1-3H3,(H,32,36)
• InChIKey: QZCJTFGJQGQVDN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133172167) is 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is QZCJTFGJQGQVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-21(2)18-32-29(36)27(17-22-7-5-4-6-8-22)34(19-23-9-11-24(30)12-10-23)28(35)20-33(3)39(37,38)26-15-13-25(31)14-16-26/h4-16,21,27H,17-20H2,1-3H3,(H,32,36).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 590.57 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133172167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).