(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

C28H38F3N3O4S — CID 125106731

About (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (PubChem CID 125106731) has the molecular formula C28H38F3N3O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
• PubChem CID: 125106731
• Molecular Formula: C28H38F3N3O4S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.25
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C28H38F3N3O4S/c1-6-21(4)32-27(36)25(7-2)33(19-22-12-8-11-20(3)17-22)26(35)15-10-16-34(39(5,37)38)24-14-9-13-23(18-24)28(29,30)31/h8-9,11-14,17-18,21,25H,6-7,10,15-16,19H2,1-5H3,(H,32,36)/t21-,25-/m0/s1
• InChIKey: ZVWDWHAOZYHLQT-OFVILXPXSA-N
• XLogP: 5.28
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide (CID 125106731) is (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?

The InChIKey is ZVWDWHAOZYHLQT-OFVILXPXSA-N. The full InChI is InChI=1S/C28H38F3N3O4S/c1-6-21(4)32-27(36)25(7-2)33(19-22-12-8-11-20(3)17-22)26(35)15-10-16-34(39(5,37)38)24-14-9-13-23(18-24)28(29,30)31/h8-9,11-14,17-18,21,25H,6-7,10,15-16,19H2,1-5H3,(H,32,36)/t21-,25-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide has a molecular weight of 569.69 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide is sourced from PubChem (CID 125106731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).