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

C23H28FN3O4S — CID 45272523

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
InChIInChI=1S/C23H28FN3O4S/c1-32(30,31)20-10-8-16(9-11-20)23(29)26-15-19-6-4-12-27(19)22(28)14-18(25)13-17-5-2-3-7-21(17)24/h2-3,5,7-11,18-19H,4,6,12-15,25H2,1H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyHVTCAZLTNKUBSQ-MOPGFXCFSA-N
MW461.56 g/mol
LogP1.91
Rot. Bonds8

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

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide (PubChem CID 45272523) 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]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide
PubChem CID45272523
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]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
InChIInChI=1S/C23H28FN3O4S/c1-32(30,31)20-10-8-16(9-11-20)23(29)26-15-19-6-4-12-27(19)22(28)14-18(25)13-17-5-2-3-7-21(17)24/h2-3,5,7-11,18-19H,4,6,12-15,25H2,1H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyHVTCAZLTNKUBSQ-MOPGFXCFSA-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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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide (CID 45272523) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide?
The InChIKey is HVTCAZLTNKUBSQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-32(30,31)20-10-8-16(9-11-20)23(29)26-15-19-6-4-12-27(19)22(28)14-18(25)13-17-5-2-3-7-21(17)24/h2-3,5,7-11,18-19H,4,6,12-15,25H2,1H3,(H,26,29)/t18-,19+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-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]-4-methylsulfonylbenzamide is sourced from PubChem (CID 45272523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).