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

C30H32F4N4O6S2 — CID 11399749

IUPAC(2S)-4-fluoro-4-methyl-N-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-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)NC1CN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C30H32F4N4O6S2/c1-29(2,31)16-23(28(40)37-24-17-38(18-25(24)39)46(43,44)26-6-4-5-15-35-26)36-27(30(32,33)34)21-9-7-19(8-10-21)20-11-13-22(14-12-20)45(3,41)42/h4-15,23-24,27,36H,16-18H2,1-3H3,(H,37,40)/t23-,24?,27-/m0/s1
InChIKeyZGJOQLKKDYSUQS-OEUPSBDZSA-N
MW684.73 g/mol
LogP3.61
Rot. Bonds11

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

(2S)-4-fluoro-4-methyl-N-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11399749) has the molecular formula C30H32F4N4O6S2 and a molecular weight of 684.73 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-N-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-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-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID11399749
Molecular FormulaC30H32F4N4O6S2
Molecular Weight684.73 g/mol
Exact Mass684.17
IUPAC Name(2S)-4-fluoro-4-methyl-N-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-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)NC1CN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C30H32F4N4O6S2/c1-29(2,31)16-23(28(40)37-24-17-38(18-25(24)39)46(43,44)26-6-4-5-15-35-26)36-27(30(32,33)34)21-9-7-19(8-10-21)20-11-13-22(14-12-20)45(3,41)42/h4-15,23-24,27,36H,16-18H2,1-3H3,(H,37,40)/t23-,24?,27-/m0/s1
InChIKeyZGJOQLKKDYSUQS-OEUPSBDZSA-N
XLogP3.61
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.73
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-4-fluoro-4-methyl-N-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-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-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-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-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11399749) is (2S)-4-fluoro-4-methyl-N-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-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-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-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-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-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)NC1CN(S(=O)(=O)c2ccccn2)CC1=O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-N-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is ZGJOQLKKDYSUQS-OEUPSBDZSA-N. The full InChI is InChI=1S/C30H32F4N4O6S2/c1-29(2,31)16-23(28(40)37-24-17-38(18-25(24)39)46(43,44)26-6-4-5-15-35-26)36-27(30(32,33)34)21-9-7-19(8-10-21)20-11-13-22(14-12-20)45(3,41)42/h4-15,23-24,27,36H,16-18H2,1-3H3,(H,37,40)/t23-,24?,27-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-N-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-4-fluoro-4-methyl-N-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 684.73 g/mol, XLogP of 3.61, 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-(4-oxo-1-pyridin-2-ylsulfonylpyrrolidin-3-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11399749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).