(2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide

C30H33F4N3O4S — CID 100578836

About (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide

(2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide (PubChem CID 100578836) has the molecular formula C30H33F4N3O4S and a molecular weight of 607.67 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
• PubChem CID: 100578836
• Molecular Formula: C30H33F4N3O4S
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.21
• IUPAC Name: (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H33F4N3O4S/c1-4-17-35-29(39)27(5-2)36(19-22-11-13-24(31)14-12-22)28(38)20-37(25-8-6-7-23(18-25)30(32,33)34)42(40,41)26-15-9-21(3)10-16-26/h6-16,18,27H,4-5,17,19-20H2,1-3H3,(H,35,39)/t27-/m0/s1
• InChIKey: KPWCUFCRCZPVJS-MHZLTWQESA-N
• XLogP: 5.68
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide (CID 100578836) is (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

The InChIKey is KPWCUFCRCZPVJS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33F4N3O4S/c1-4-17-35-29(39)27(5-2)36(19-22-11-13-24(31)14-12-22)28(38)20-37(25-8-6-7-23(18-25)30(32,33)34)42(40,41)26-15-9-21(3)10-16-26/h6-16,18,27H,4-5,17,19-20H2,1-3H3,(H,35,39)/t27-/m0/s1.

What are the key properties of (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

(2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide has a molecular weight of 607.67 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100578836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).