(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide

C35H42F4N4O7S2 — CID 11434215

About (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide

(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide (PubChem CID 11434215) has the molecular formula C35H42F4N4O7S2 and a molecular weight of 770.87 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide
• PubChem CID: 11434215
• Molecular Formula: C35H42F4N4O7S2
• Molecular Weight: 770.87 g/mol
• Exact Mass: 770.24
• IUPAC Name: (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide
• SMILES: CC(C)(O)CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3CCCN(S(=O)(=O)c4ccccn4)CC3=O)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C35H42F4N4O7S2/c1-33(2,36)20-28(32(45)42-27-8-7-19-43(21-29(27)44)52(49,50)30-9-5-6-18-40-30)41-31(35(37,38)39)25-12-10-23(11-13-25)24-14-16-26(17-15-24)51(47,48)22-34(3,4)46/h5-6,9-18,27-28,31,41,46H,7-8,19-22H2,1-4H3,(H,42,45)/t27?,28-,31-/m0/s1
• InChIKey: NEFXCZXRWGHIRI-ZUNSNEFISA-N
• XLogP: 4.53
• TPSA: 162.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.87
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide (CID 11434215) is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide.

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

The canonical SMILES for (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide is CC(C)(O)CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3CCCN(S(=O)(=O)c4ccccn4)CC3=O)C(F)(F)F)cc2)cc1.

What is the InChIKey of (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide?

The InChIKey is NEFXCZXRWGHIRI-ZUNSNEFISA-N. The full InChI is InChI=1S/C35H42F4N4O7S2/c1-33(2,36)20-28(32(45)42-27-8-7-19-43(21-29(27)44)52(49,50)30-9-5-6-18-40-30)41-31(35(37,38)39)25-12-10-23(11-13-25)24-14-16-26(17-15-24)51(47,48)22-34(3,4)46/h5-6,9-18,27-28,31,41,46H,7-8,19-22H2,1-4H3,(H,42,45)/t27?,28-,31-/m0/s1.

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

(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide has a molecular weight of 770.87 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)sulfonylphenyl]phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11434215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).