N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide

C38H43Cl2N3O6S — CID 133193679

About N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133193679) has the molecular formula C38H43Cl2N3O6S and a molecular weight of 740.75 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133193679
• Molecular Formula: C38H43Cl2N3O6S
• Molecular Weight: 740.75 g/mol
• Exact Mass: 739.22
• IUPAC Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C38H43Cl2N3O6S/c1-25-17-26(2)19-29(18-25)43(50(46,47)30-14-16-34(48-6)35(22-30)49-7)24-36(44)42(23-28-13-15-31(39)32(40)20-28)33(37(45)41-38(3,4)5)21-27-11-9-8-10-12-27/h8-20,22,33H,21,23-24H2,1-7H3,(H,41,45)
• InChIKey: FHVXAXFVVAOQJN-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.75
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide (CID 133193679) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c2cc(C)cc(C)c2)cc1OC.

What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is FHVXAXFVVAOQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2N3O6S/c1-25-17-26(2)19-29(18-25)43(50(46,47)30-14-16-34(48-6)35(22-30)49-7)24-36(44)42(23-28-13-15-31(39)32(40)20-28)33(37(45)41-38(3,4)5)21-27-11-9-8-10-12-27/h8-20,22,33H,21,23-24H2,1-7H3,(H,41,45).

What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 740.75 g/mol, XLogP of 7.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133193679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).