(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

C27H38FN3O4S — CID 100582944

About (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100582944) has the molecular formula C27H38FN3O4S and a molecular weight of 519.68 g/mol. Its IUPAC name is (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 100582944
• Molecular Formula: C27H38FN3O4S
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.26
• IUPAC Name: (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O
• InChI: InChI=1S/C27H38FN3O4S/c1-5-18-29-27(33)25(7-3)30(20-22-10-14-23(28)15-11-22)26(32)9-8-19-31(36(4,34)35)24-16-12-21(6-2)13-17-24/h10-17,25H,5-9,18-20H2,1-4H3,(H,29,33)/t25-/m0/s1
• InChIKey: QZWXHORGZGGDBP-VWLOTQADSA-N
• XLogP: 4.27
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 100582944) is (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(CC)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?

The InChIKey is QZWXHORGZGGDBP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H38FN3O4S/c1-5-18-29-27(33)25(7-3)30(20-22-10-14-23(28)15-11-22)26(32)9-8-19-31(36(4,34)35)24-16-12-21(6-2)13-17-24/h10-17,25H,5-9,18-20H2,1-4H3,(H,29,33)/t25-/m0/s1.

What are the key properties of (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide?

(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 519.68 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100582944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).