(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide

C32H38F3N3O5S — CID 125105538

About (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide (PubChem CID 125105538) has the molecular formula C32H38F3N3O5S and a molecular weight of 633.73 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
• PubChem CID: 125105538
• Molecular Formula: C32H38F3N3O5S
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.25
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H38F3N3O5S/c1-6-23(4)36-31(40)29(7-2)37(20-24-13-15-27(43-5)16-14-24)30(39)21-38(26-10-8-9-25(19-26)32(33,34)35)44(41,42)28-17-11-22(3)12-18-28/h8-19,23,29H,6-7,20-21H2,1-5H3,(H,36,40)/t23-,29+/m1/s1
• InChIKey: YSLGOAHAJALISE-BTYSJIOQSA-N
• XLogP: 5.94
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide (CID 125105538) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide.

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

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is YSLGOAHAJALISE-BTYSJIOQSA-N. The full InChI is InChI=1S/C32H38F3N3O5S/c1-6-23(4)36-31(40)29(7-2)37(20-24-13-15-27(43-5)16-14-24)30(39)21-38(26-10-8-9-25(19-26)32(33,34)35)44(41,42)28-17-11-22(3)12-18-28/h8-19,23,29H,6-7,20-21H2,1-5H3,(H,36,40)/t23-,29+/m1/s1.

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

(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide has a molecular weight of 633.73 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide is sourced from PubChem (CID 125105538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).