(2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide

C33H36F4N4O5S — CID 11285364

About (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide

(2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide (PubChem CID 11285364) has the molecular formula C33H36F4N4O5S and a molecular weight of 676.73 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
• PubChem CID: 11285364
• Molecular Formula: C33H36F4N4O5S
• Molecular Weight: 676.73 g/mol
• Exact Mass: 676.23
• IUPAC Name: (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
• SMILES: CC(=O)c1ccccc1-c1ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC2CCCN(S(=O)(=O)c3ccccn3)CC2=O)C(F)(F)F)cc1
• InChI: InChI=1S/C33H36F4N4O5S/c1-21(42)24-9-4-5-10-25(24)22-13-15-23(16-14-22)30(33(35,36)37)39-27(19-32(2,3)34)31(44)40-26-11-8-18-41(20-28(26)43)47(45,46)29-12-6-7-17-38-29/h4-7,9-10,12-17,26-27,30,39H,8,11,18-20H2,1-3H3,(H,40,44)/t26?,27-,30-/m0/s1
• InChIKey: QIDJWEWRLZQMKK-GEULSNLOSA-N
• XLogP: 5.19
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?

The IUPAC name of (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide (CID 11285364) is (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide is CC(=O)c1ccccc1-c1ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC2CCCN(S(=O)(=O)c3ccccn3)CC2=O)C(F)(F)F)cc1.

What is the InChIKey of (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?

The InChIKey is QIDJWEWRLZQMKK-GEULSNLOSA-N. The full InChI is InChI=1S/C33H36F4N4O5S/c1-21(42)24-9-4-5-10-25(24)22-13-15-23(16-14-22)30(33(35,36)37)39-27(19-32(2,3)34)31(44)40-26-11-8-18-41(20-28(26)43)47(45,46)29-12-6-7-17-38-29/h4-7,9-10,12-17,26-27,30,39H,8,11,18-20H2,1-3H3,(H,40,44)/t26?,27-,30-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?

(2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide has a molecular weight of 676.73 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[4-(2-acetylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide is sourced from PubChem (CID 11285364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).