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

C34H41F4N5O6S2 — CID 11158503

IUPAC(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C34H41F4N5O6S2/c1-33(2,35)21-28(32(45)42-27-7-6-20-43(22-29(27)44)51(48,49)30-8-4-5-18-39-30)41-31(34(36,37)38)26-15-13-25(14-16-26)24-11-9-23(10-12-24)17-19-40-50(3,46)47/h4-5,8-16,18,27-28,31,40-41H,6-7,17,19-22H2,1-3H3,(H,42,45)/t27?,28-,31-/m0/s1
InChIKeyGNBSYYMKSQFZAM-ZUNSNEFISA-N
MW755.86 g/mol
LogP4.08
Rot. Bonds14

About (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]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-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide (PubChem CID 11158503) has the molecular formula C34H41F4N5O6S2 and a molecular weight of 755.86 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-[4-[2-(methanesulfonamido)ethyl]phenyl]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-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide
PubChem CID11158503
Molecular FormulaC34H41F4N5O6S2
Molecular Weight755.86 g/mol
Exact Mass755.24
IUPAC Name(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIInChI=1S/C34H41F4N5O6S2/c1-33(2,35)21-28(32(45)42-27-7-6-20-43(22-29(27)44)51(48,49)30-8-4-5-18-39-30)41-31(34(36,37)38)26-15-13-25(14-16-26)24-11-9-23(10-12-24)17-19-40-50(3,46)47/h4-5,8-16,18,27-28,31,40-41H,6-7,17,19-22H2,1-3H3,(H,42,45)/t27?,28-,31-/m0/s1
InChIKeyGNBSYYMKSQFZAM-ZUNSNEFISA-N
XLogP4.08
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.86
LogP ≤ 54.08
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-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide with MolForge

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Related Compounds

N-[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]naphthalene-1-carboxamide
CID 11678922
(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 11204834
(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
(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
N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]naphthalene-1-carboxamide
CID 11606272
(2S)-N-[(1S)-1-cyano-2-pyridin-4-ylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42635483
4-methyl-N-[2-oxo-3-(pyridin-2-ylsulfonylamino)propyl]-2-(3-phenylphenyl)pentanamide
CID 15345958
(2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylpiperidin-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 44571273
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118007926
US11236046, Example 81
CID 118007947
US11236046, Example 9
CID 118007979
US11236046, Example 94
CID 118008208

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-[4-[2-(methanesulfonamido)ethyl]phenyl]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-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide (CID 11158503) is (2S)-4-fluoro-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]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-[4-[2-(methanesulfonamido)ethyl]phenyl]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-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)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-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide?
The InChIKey is GNBSYYMKSQFZAM-ZUNSNEFISA-N. The full InChI is InChI=1S/C34H41F4N5O6S2/c1-33(2,35)21-28(32(45)42-27-7-6-20-43(22-29(27)44)51(48,49)30-8-4-5-18-39-30)41-31(34(36,37)38)26-15-13-25(14-16-26)24-11-9-23(10-12-24)17-19-40-50(3,46)47/h4-5,8-16,18,27-28,31,40-41H,6-7,17,19-22H2,1-3H3,(H,42,45)/t27?,28-,31-/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-[4-[2-(methanesulfonamido)ethyl]phenyl]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-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide has a molecular weight of 755.86 g/mol, XLogP of 4.08, 14 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-[4-[2-(methanesulfonamido)ethyl]phenyl]phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11158503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).