(2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide

C28H38F3N3O4S — CID 100514848

About (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide

(2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 100514848) has the molecular formula C28H38F3N3O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

• Compound Name: (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide
• PubChem CID: 100514848
• Molecular Formula: C28H38F3N3O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.25
• IUPAC Name: (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide
• SMILES: CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H38F3N3O4S/c1-5-25(27(36)32-20-21(2)3)33(18-16-22-11-7-6-8-12-22)26(35)15-10-17-34(39(4,37)38)24-14-9-13-23(19-24)28(29,30)31/h6-9,11-14,19,21,25H,5,10,15-18,20H2,1-4H3,(H,32,36)/t25-/m1/s1
• InChIKey: STGZMOKPDPBYOB-RUZDIDTESA-N
• XLogP: 4.87
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide?

The IUPAC name of (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide (CID 100514848) is (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide.

What is the SMILES notation for (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide?

The canonical SMILES for (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide?

The InChIKey is STGZMOKPDPBYOB-RUZDIDTESA-N. The full InChI is InChI=1S/C28H38F3N3O4S/c1-5-25(27(36)32-20-21(2)3)33(18-16-22-11-7-6-8-12-22)26(35)15-10-17-34(39(4,37)38)24-14-9-13-23(19-24)28(29,30)31/h6-9,11-14,19,21,25H,5,10,15-18,20H2,1-4H3,(H,32,36)/t25-/m1/s1.

What are the key properties of (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide?

(2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide has a molecular weight of 569.69 g/mol, XLogP of 4.87, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 100514848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).