5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid

C19H21FN2O5 — CID 10407171

IUPAC5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid
SMILESCCC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1ccc2ccccc2c1=O
InChIInChI=1S/C19H21FN2O5/c1-2-5-15(18(26)21-14(10-17(24)25)16(23)11-20)22-9-8-12-6-3-4-7-13(12)19(22)27/h3-4,6-9,14-15H,2,5,10-11H2,1H3,(H,21,26)(H,24,25)/t14?,15-/m0/s1
InChIKeyPBXUJQSRCAQTEA-LOACHALJSA-N
MW376.38 g/mol
LogP1.84
Rot. Bonds9

About 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid

5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid (PubChem CID 10407171) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid
PubChem CID10407171
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid
SMILESCCC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1ccc2ccccc2c1=O
InChIInChI=1S/C19H21FN2O5/c1-2-5-15(18(26)21-14(10-17(24)25)16(23)11-20)22-9-8-12-6-3-4-7-13(12)19(22)27/h3-4,6-9,14-15H,2,5,10-11H2,1H3,(H,21,26)(H,24,25)/t14?,15-/m0/s1
InChIKeyPBXUJQSRCAQTEA-LOACHALJSA-N
XLogP1.84
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid?
The IUPAC name of 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid (CID 10407171) is 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid?
The canonical SMILES for 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid is CCC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1ccc2ccccc2c1=O.
What is the InChIKey of 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid?
The InChIKey is PBXUJQSRCAQTEA-LOACHALJSA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-2-5-15(18(26)21-14(10-17(24)25)16(23)11-20)22-9-8-12-6-3-4-7-13(12)19(22)27/h3-4,6-9,14-15H,2,5,10-11H2,1H3,(H,21,26)(H,24,25)/t14?,15-/m0/s1.
What are the key properties of 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid?
5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid has a molecular weight of 376.38 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 10407171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).