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

C31H35F4N5O6S2 — CID 11204839

IUPAC(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C31H35F4N5O6S2/c1-30(2,32)18-25(29(42)39-24-9-6-16-40(19-26(24)41)48(45,46)27-10-3-4-15-37-27)38-28(31(33,34)35)21-13-11-20(12-14-21)22-7-5-8-23(17-22)47(36,43)44/h3-5,7-8,10-15,17,24-25,28,38H,6,9,16,18-19H2,1-2H3,(H,39,42)(H2,36,43,44)/t24?,25-,28-/m0/s1
InChIKeyVDQQJJMRDZNIQC-RRNYZTCWSA-N
MW713.78 g/mol
LogP3.63
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-(3-sulfamoylphenyl)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-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11204839) has the molecular formula C31H35F4N5O6S2 and a molecular weight of 713.78 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-(3-sulfamoylphenyl)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-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID11204839
Molecular FormulaC31H35F4N5O6S2
Molecular Weight713.78 g/mol
Exact Mass713.20
IUPAC Name(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C31H35F4N5O6S2/c1-30(2,32)18-25(29(42)39-24-9-6-16-40(19-26(24)41)48(45,46)27-10-3-4-15-37-27)38-28(31(33,34)35)21-13-11-20(12-14-21)22-7-5-8-23(17-22)47(36,43)44/h3-5,7-8,10-15,17,24-25,28,38H,6,9,16,18-19H2,1-2H3,(H,39,42)(H2,36,43,44)/t24?,25-,28-/m0/s1
InChIKeyVDQQJJMRDZNIQC-RRNYZTCWSA-N
XLogP3.63
TPSA168.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.78
LogP ≤ 53.63
H-Bond Donors ≤ 53
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-(3-sulfamoylphenyl)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-(3-sulfamoylphenyl)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-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide (CID 11204839) is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(3-sulfamoylphenyl)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-(3-sulfamoylphenyl)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-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)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-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is VDQQJJMRDZNIQC-RRNYZTCWSA-N. The full InChI is InChI=1S/C31H35F4N5O6S2/c1-30(2,32)18-25(29(42)39-24-9-6-16-40(19-26(24)41)48(45,46)27-10-3-4-15-37-27)38-28(31(33,34)35)21-13-11-20(12-14-21)22-7-5-8-23(17-22)47(36,43)44/h3-5,7-8,10-15,17,24-25,28,38H,6,9,16,18-19H2,1-2H3,(H,39,42)(H2,36,43,44)/t24?,25-,28-/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-(3-sulfamoylphenyl)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-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 713.78 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 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-(3-sulfamoylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11204839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).