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

C35H43F4N5O6S2 — CID 11193565

IUPAC(2S)-2-[[(1S)-1-[4-[4-(tert-butylsulfamoyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C35H43F4N5O6S2/c1-33(2,3)43-51(47,48)26-17-15-24(16-18-26)23-11-13-25(14-12-23)31(35(37,38)39)41-28(21-34(4,5)36)32(46)42-27-9-8-20-44(22-29(27)45)52(49,50)30-10-6-7-19-40-30/h6-7,10-19,27-28,31,41,43H,8-9,20-22H2,1-5H3,(H,42,46)/t27?,28-,31-/m0/s1
InChIKeyXOWBTXWQKLXCJK-ZUNSNEFISA-N
MW769.88 g/mol
LogP5.06
Rot. Bonds12

About (2S)-2-[[(1S)-1-[4-[4-(tert-butylsulfamoyl)phenyl]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-[4-(tert-butylsulfamoyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide (PubChem CID 11193565) has the molecular formula C35H43F4N5O6S2 and a molecular weight of 769.88 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-[4-(tert-butylsulfamoyl)phenyl]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-[4-(tert-butylsulfamoyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
PubChem CID11193565
Molecular FormulaC35H43F4N5O6S2
Molecular Weight769.88 g/mol
Exact Mass769.26
IUPAC Name(2S)-2-[[(1S)-1-[4-[4-(tert-butylsulfamoyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C35H43F4N5O6S2/c1-33(2,3)43-51(47,48)26-17-15-24(16-18-26)23-11-13-25(14-12-23)31(35(37,38)39)41-28(21-34(4,5)36)32(46)42-27-9-8-20-44(22-29(27)45)52(49,50)30-10-6-7-19-40-30/h6-7,10-19,27-28,31,41,43H,8-9,20-22H2,1-5H3,(H,42,46)/t27?,28-,31-/m0/s1
InChIKeyXOWBTXWQKLXCJK-ZUNSNEFISA-N
XLogP5.06
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.88
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-[4-(tert-butylsulfamoyl)phenyl]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-[4-(tert-butylsulfamoyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide (CID 11193565) is (2S)-2-[[(1S)-1-[4-[4-(tert-butylsulfamoyl)phenyl]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-[4-(tert-butylsulfamoyl)phenyl]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-[4-(tert-butylsulfamoyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of (2S)-2-[[(1S)-1-[4-[4-(tert-butylsulfamoyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide?
The InChIKey is XOWBTXWQKLXCJK-ZUNSNEFISA-N. The full InChI is InChI=1S/C35H43F4N5O6S2/c1-33(2,3)43-51(47,48)26-17-15-24(16-18-26)23-11-13-25(14-12-23)31(35(37,38)39)41-28(21-34(4,5)36)32(46)42-27-9-8-20-44(22-29(27)45)52(49,50)30-10-6-7-19-40-30/h6-7,10-19,27-28,31,41,43H,8-9,20-22H2,1-5H3,(H,42,46)/t27?,28-,31-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[4-[4-(tert-butylsulfamoyl)phenyl]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-[4-(tert-butylsulfamoyl)phenyl]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 769.88 g/mol, XLogP of 5.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[4-[4-(tert-butylsulfamoyl)phenyl]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 11193565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).