(2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C32H36F4N4O7S2 — CID 11262663

IUPAC(2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-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)c2cccc[n+]2[O-])CC1=O
InChIInChI=1S/C32H36F4N4O7S2/c1-31(2,33)19-26(30(42)38-25-7-6-17-39(20-27(25)41)49(46,47)28-8-4-5-18-40(28)43)37-29(32(34,35)36)23-11-9-21(10-12-23)22-13-15-24(16-14-22)48(3,44)45/h4-5,8-16,18,25-26,29,37H,6-7,17,19-20H2,1-3H3,(H,38,42)/t25?,26-,29-/m0/s1
InChIKeyCZIJMADITUTIKH-YQVYFVOYSA-N
MW728.79 g/mol
LogP3.63
Rot. Bonds11

About (2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11262663) has the molecular formula C32H36F4N4O7S2 and a molecular weight of 728.79 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-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-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID11262663
Molecular FormulaC32H36F4N4O7S2
Molecular Weight728.79 g/mol
Exact Mass728.20
IUPAC Name(2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-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)c2cccc[n+]2[O-])CC1=O
InChIInChI=1S/C32H36F4N4O7S2/c1-31(2,33)19-26(30(42)38-25-7-6-17-39(20-27(25)41)49(46,47)28-8-4-5-18-40(28)43)37-29(32(34,35)36)23-11-9-21(10-12-23)22-13-15-24(16-14-22)48(3,44)45/h4-5,8-16,18,25-26,29,37H,6-7,17,19-20H2,1-3H3,(H,38,42)/t25?,26-,29-/m0/s1
InChIKeyCZIJMADITUTIKH-YQVYFVOYSA-N
XLogP3.63
TPSA156.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.79
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-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-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-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-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11262663) is (2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-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-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-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-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-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)c2cccc[n+]2[O-])CC1=O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is CZIJMADITUTIKH-YQVYFVOYSA-N. The full InChI is InChI=1S/C32H36F4N4O7S2/c1-31(2,33)19-26(30(42)38-25-7-6-17-39(20-27(25)41)49(46,47)28-8-4-5-18-40(28)43)37-29(32(34,35)36)23-11-9-21(10-12-23)22-13-15-24(16-14-22)48(3,44)45/h4-5,8-16,18,25-26,29,37H,6-7,17,19-20H2,1-3H3,(H,38,42)/t25?,26-,29-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-4-fluoro-4-methyl-N-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 728.79 g/mol, XLogP of 3.63, 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-[1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11262663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).