(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C37H41Cl2N3O4S — CID 100682454

About (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100682454) has the molecular formula C37H41Cl2N3O4S and a molecular weight of 694.73 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100682454
• Molecular Formula: C37H41Cl2N3O4S
• Molecular Weight: 694.73 g/mol
• Exact Mass: 693.22
• IUPAC Name: (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H41Cl2N3O4S/c1-4-6-22-40-37(44)35(23-28-12-8-7-9-13-28)41(25-30-18-19-31(38)24-33(30)39)36(43)26-42(34-15-11-10-14-29(34)5-2)47(45,46)32-20-16-27(3)17-21-32/h7-21,24,35H,4-6,22-23,25-26H2,1-3H3,(H,40,44)/t35-/m1/s1
• InChIKey: REQUGTCMLHVKGV-PGUFJCEWSA-N
• XLogP: 7.62
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100682454) is (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is REQUGTCMLHVKGV-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H41Cl2N3O4S/c1-4-6-22-40-37(44)35(23-28-12-8-7-9-13-28)41(25-30-18-19-31(38)24-33(30)39)36(43)26-42(34-15-11-10-14-29(34)5-2)47(45,46)32-20-16-27(3)17-21-32/h7-21,24,35H,4-6,22-23,25-26H2,1-3H3,(H,40,44)/t35-/m1/s1.

What are the key properties of (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 694.73 g/mol, XLogP of 7.62, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100682454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).