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

C35H37F4N5O6S2 — CID 11181835

IUPAC(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-pyrrol-1-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccccc2S(=O)(=O)n2cccc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C35H37F4N5O6S2/c1-34(2,36)22-28(33(46)42-27-11-9-21-44(23-29(27)45)52(49,50)31-13-5-6-18-40-31)41-32(35(37,38)39)25-16-14-24(15-17-25)26-10-3-4-12-30(26)51(47,48)43-19-7-8-20-43/h3-8,10,12-20,27-28,32,41H,9,11,21-23H2,1-2H3,(H,42,46)/t27?,28-,32-/m0/s1
InChIKeyJEXFLLGKPNHZTG-HXXDBUBKSA-N
MW763.84 g/mol
LogP5.03
Rot. Bonds12

About (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-pyrrol-1-ylsulfonylphenyl)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-(2-pyrrol-1-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11181835) has the molecular formula C35H37F4N5O6S2 and a molecular weight of 763.84 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-(2-pyrrol-1-ylsulfonylphenyl)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-(2-pyrrol-1-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID11181835
Molecular FormulaC35H37F4N5O6S2
Molecular Weight763.84 g/mol
Exact Mass763.21
IUPAC Name(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-pyrrol-1-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccccc2S(=O)(=O)n2cccc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C35H37F4N5O6S2/c1-34(2,36)22-28(33(46)42-27-11-9-21-44(23-29(27)45)52(49,50)31-13-5-6-18-40-31)41-32(35(37,38)39)25-16-14-24(15-17-25)26-10-3-4-12-30(26)51(47,48)43-19-7-8-20-43/h3-8,10,12-20,27-28,32,41H,9,11,21-23H2,1-2H3,(H,42,46)/t27?,28-,32-/m0/s1
InChIKeyJEXFLLGKPNHZTG-HXXDBUBKSA-N
XLogP5.03
TPSA147.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.84
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-pyrrol-1-ylsulfonylphenyl)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-(2-pyrrol-1-ylsulfonylphenyl)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-(2-pyrrol-1-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11181835) is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-pyrrol-1-ylsulfonylphenyl)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-(2-pyrrol-1-ylsulfonylphenyl)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-(2-pyrrol-1-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccccc2S(=O)(=O)n2cccc2)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-(2-pyrrol-1-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is JEXFLLGKPNHZTG-HXXDBUBKSA-N. The full InChI is InChI=1S/C35H37F4N5O6S2/c1-34(2,36)22-28(33(46)42-27-11-9-21-44(23-29(27)45)52(49,50)31-13-5-6-18-40-31)41-32(35(37,38)39)25-16-14-24(15-17-25)26-10-3-4-12-30(26)51(47,48)43-19-7-8-20-43/h3-8,10,12-20,27-28,32,41H,9,11,21-23H2,1-2H3,(H,42,46)/t27?,28-,32-/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-(2-pyrrol-1-ylsulfonylphenyl)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-(2-pyrrol-1-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 763.84 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 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-(2-pyrrol-1-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11181835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).