N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C27H37Cl2N3O5S — CID 132747669

About N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132747669) has the molecular formula C27H37Cl2N3O5S and a molecular weight of 586.58 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
• PubChem CID: 132747669
• Molecular Formula: C27H37Cl2N3O5S
• Molecular Weight: 586.58 g/mol
• Exact Mass: 585.18
• IUPAC Name: N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
• InChI: InChI=1S/C27H37Cl2N3O5S/c1-7-24(26(34)30-27(2,3)4)31(18-19-10-15-22(28)23(29)17-19)25(33)9-8-16-32(38(6,35)36)20-11-13-21(37-5)14-12-20/h10-15,17,24H,7-9,16,18H2,1-6H3,(H,30,34)
• InChIKey: KJQVBNPJCDUJQX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The IUPAC name of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132747669) is N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

What is the SMILES notation for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The canonical SMILES for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.

What is the InChIKey of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

The InChIKey is KJQVBNPJCDUJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O5S/c1-7-24(26(34)30-27(2,3)4)31(18-19-10-15-22(28)23(29)17-19)25(33)9-8-16-32(38(6,35)36)20-11-13-21(37-5)14-12-20/h10-15,17,24H,7-9,16,18H2,1-6H3,(H,30,34).

What are the key properties of N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 586.58 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132747669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).