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

C37H41Cl2N3O4S — CID 125103201

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

(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125103201) has the molecular formula C37H41Cl2N3O4S and a molecular weight of 694.73 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125103201
• Molecular Formula: C37H41Cl2N3O4S
• Molecular Weight: 694.73 g/mol
• Exact Mass: 693.22
• IUPAC Name: (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2cccc(C)c2C)cc1
• InChI: InChI=1S/C37H41Cl2N3O4S/c1-25-15-19-31(20-16-25)47(45,46)42(33-14-10-11-26(2)27(33)3)24-35(43)41(23-29-17-18-30(38)22-32(29)39)34(36(44)40-37(4,5)6)21-28-12-8-7-9-13-28/h7-20,22,34H,21,23-24H2,1-6H3,(H,40,44)/t34-/m1/s1
• InChIKey: WKAHELNQNSDXOO-UUWRZZSWSA-N
• XLogP: 7.67
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125103201) is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2cccc(C)c2C)cc1.

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

The InChIKey is WKAHELNQNSDXOO-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H41Cl2N3O4S/c1-25-15-19-31(20-16-25)47(45,46)42(33-14-10-11-26(2)27(33)3)24-35(43)41(23-29-17-18-30(38)22-32(29)39)34(36(44)40-37(4,5)6)21-28-12-8-7-9-13-28/h7-20,22,34H,21,23-24H2,1-6H3,(H,40,44)/t34-/m1/s1.

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

(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 694.73 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125103201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).