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

C32H36F4N4O6S2 — CID 11204834

IUPAC(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C32H36F4N4O6S2/c1-31(2,33)19-26(30(42)39-25-7-6-18-40(20-27(25)41)48(45,46)28-8-4-5-17-37-28)38-29(32(34,35)36)23-11-9-21(10-12-23)22-13-15-24(16-14-22)47(3,43)44/h4-5,8-17,25-26,29,38H,6-7,18-20H2,1-3H3,(H,39,42)/t25?,26-,29-/m0/s1
InChIKeyZSBBNVKFXKZFBE-YQVYFVOYSA-N
MW712.79 g/mol
LogP4.39
Rot. Bonds11

About (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)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-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11204834) has the molecular formula C32H36F4N4O6S2 and a molecular weight of 712.79 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-methylsulfonylphenyl)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-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID11204834
Molecular FormulaC32H36F4N4O6S2
Molecular Weight712.79 g/mol
Exact Mass712.20
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-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C32H36F4N4O6S2/c1-31(2,33)19-26(30(42)39-25-7-6-18-40(20-27(25)41)48(45,46)28-8-4-5-17-37-28)38-29(32(34,35)36)23-11-9-21(10-12-23)22-13-15-24(16-14-22)47(3,43)44/h4-5,8-17,25-26,29,38H,6-7,18-20H2,1-3H3,(H,39,42)/t25?,26-,29-/m0/s1
InChIKeyZSBBNVKFXKZFBE-YQVYFVOYSA-N
XLogP4.39
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.79
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide with MolForge

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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-methylsulfonylphenyl)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-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11204834) is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
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-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is ZSBBNVKFXKZFBE-YQVYFVOYSA-N. The full InChI is InChI=1S/C32H36F4N4O6S2/c1-31(2,33)19-26(30(42)39-25-7-6-18-40(20-27(25)41)48(45,46)28-8-4-5-17-37-28)38-29(32(34,35)36)23-11-9-21(10-12-23)22-13-15-24(16-14-22)47(3,43)44/h4-5,8-17,25-26,29,38H,6-7,18-20H2,1-3H3,(H,39,42)/t25?,26-,29-/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-methylsulfonylphenyl)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-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 712.79 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11204834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).