N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide

C23H28FN3O4S — CID 45272524

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1ccccc1F
InChIInChI=1S/C23H28FN3O4S/c1-32(30,31)21-11-5-3-9-19(21)23(29)26-15-18-8-6-12-27(18)22(28)14-17(25)13-16-7-2-4-10-20(16)24/h2-5,7,9-11,17-18H,6,8,12-15,25H2,1H3,(H,26,29)/t17-,18+/m1/s1
InChIKeyLEWXABZAAARZNR-MSOLQXFVSA-N
MW461.56 g/mol
LogP1.91
Rot. Bonds8

About N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide (PubChem CID 45272524) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide
PubChem CID45272524
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1ccccc1F
InChIInChI=1S/C23H28FN3O4S/c1-32(30,31)21-11-5-3-9-19(21)23(29)26-15-18-8-6-12-27(18)22(28)14-17(25)13-16-7-2-4-10-20(16)24/h2-5,7,9-11,17-18H,6,8,12-15,25H2,1H3,(H,26,29)/t17-,18+/m1/s1
InChIKeyLEWXABZAAARZNR-MSOLQXFVSA-N
XLogP1.91
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(((2S)-1-((3R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-3-(methylsulfonyl)benzamide
CID 42608447
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
N-((S)-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(phenylsulfonylmethyl)cyclohexyl)-2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)benzamide
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N-((S)-1-((1S,2R,4R)-4-(ethyl(isopropyl)amino)-2-(phenylsulfonylmethyl)cyclohexyl)-2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)benzamide
CID 46886055
3-fluoro-N-((S)-1-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-(phenylsulfonylmethyl)cyclohexyl)-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
CID 46886539
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S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate
CID 404022
N-cyclohexyl-4-methanesulfonylbenzamide
CID 2456779
(2S)-N-(1-benzoyl-4-oxopyrrolidin-3-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 11193068
(S)-N-(cyclobutylmethyl)-2-(methylthio)-N-(pyrrolidin-3-yl)benzamide
CID 11566316
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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide (CID 45272524) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide is CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1ccccc1F.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide?
The InChIKey is LEWXABZAAARZNR-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-32(30,31)21-11-5-3-9-19(21)23(29)26-15-18-8-6-12-27(18)22(28)14-17(25)13-16-7-2-4-10-20(16)24/h2-5,7,9-11,17-18H,6,8,12-15,25H2,1H3,(H,26,29)/t17-,18+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide has a molecular weight of 461.56 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 45272524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).