3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid

C24H22FN3O6S — CID 11720249

IUPAC3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@H](Cc1cccs1)n1cccc(NC(=O)c2ccccc2)c1=O)C(=O)CF
InChIInChI=1S/C24H22FN3O6S/c25-14-20(29)18(13-21(30)31)27-23(33)19(12-16-8-5-11-35-16)28-10-4-9-17(24(28)34)26-22(32)15-6-2-1-3-7-15/h1-11,18-19H,12-14H2,(H,26,32)(H,27,33)(H,30,31)/t18?,19-/m0/s1
InChIKeyMVDBLWWIDKGDML-GGYWPGCISA-N
MW499.52 g/mol
LogP2.44
Rot. Bonds11

About 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 11720249) has the molecular formula C24H22FN3O6S and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID11720249
Molecular FormulaC24H22FN3O6S
Molecular Weight499.52 g/mol
Exact Mass499.12
IUPAC Name3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@H](Cc1cccs1)n1cccc(NC(=O)c2ccccc2)c1=O)C(=O)CF
InChIInChI=1S/C24H22FN3O6S/c25-14-20(29)18(13-21(30)31)27-23(33)19(12-16-8-5-11-35-16)28-10-4-9-17(24(28)34)26-22(32)15-6-2-1-3-7-15/h1-11,18-19H,12-14H2,(H,26,32)(H,27,33)(H,30,31)/t18?,19-/m0/s1
InChIKeyMVDBLWWIDKGDML-GGYWPGCISA-N
XLogP2.44
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 11720249) is 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid is O=C(O)CC(NC(=O)[C@H](Cc1cccs1)n1cccc(NC(=O)c2ccccc2)c1=O)C(=O)CF.
What is the InChIKey of 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is MVDBLWWIDKGDML-GGYWPGCISA-N. The full InChI is InChI=1S/C24H22FN3O6S/c25-14-20(29)18(13-21(30)31)27-23(33)19(12-16-8-5-11-35-16)28-10-4-9-17(24(28)34)26-22(32)15-6-2-1-3-7-15/h1-11,18-19H,12-14H2,(H,26,32)(H,27,33)(H,30,31)/t18?,19-/m0/s1.
What are the key properties of 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 499.52 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 11720249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).