(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide

C24H30F3N3O4S — CID 100538994

About (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide

(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide (PubChem CID 100538994) has the molecular formula C24H30F3N3O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
• PubChem CID: 100538994
• Molecular Formula: C24H30F3N3O4S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.19
• IUPAC Name: (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C24H30F3N3O4S/c1-4-14-28-23(32)21(5-2)29(16-18-10-7-6-8-11-18)22(31)17-30(35(3,33)34)20-13-9-12-19(15-20)24(25,26)27/h6-13,15,21H,4-5,14,16-17H2,1-3H3,(H,28,32)/t21-/m0/s1
• InChIKey: QUYREEJYBAOCCK-NRFANRHFSA-N
• XLogP: 3.81
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide (CID 100538994) is (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

The InChIKey is QUYREEJYBAOCCK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30F3N3O4S/c1-4-14-28-23(32)21(5-2)29(16-18-10-7-6-8-11-18)22(31)17-30(35(3,33)34)20-13-9-12-19(15-20)24(25,26)27/h6-13,15,21H,4-5,14,16-17H2,1-3H3,(H,28,32)/t21-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide has a molecular weight of 513.58 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100538994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).