2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

C26H35Cl2N3O4S — CID 132740119

About 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide

2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132740119) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132740119
• Molecular Formula: C26H35Cl2N3O4S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 555.17
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C26H35Cl2N3O4S/c1-6-24(26(33)29-18(2)3)30(17-20-11-14-22(27)23(28)16-20)25(32)8-7-15-31(36(5,34)35)21-12-9-19(4)10-13-21/h9-14,16,18,24H,6-8,15,17H2,1-5H3,(H,29,33)
• InChIKey: IXDQBXVTOUVWQC-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide (CID 132740119) is 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?

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

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is IXDQBXVTOUVWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-6-24(26(33)29-18(2)3)30(17-20-11-14-22(27)23(28)16-20)25(32)8-7-15-31(36(5,34)35)21-12-9-19(4)10-13-21/h9-14,16,18,24H,6-8,15,17H2,1-5H3,(H,29,33).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide?

2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 556.56 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132740119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).