5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid

C21H22FN3O5 — CID 10201924

IUPAC5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1nccc2ccccc12)C(=O)CF
InChIInChI=1S/C21H22FN3O5/c22-12-17(26)15(11-18(27)28)24-20(29)16-7-3-4-10-25(16)21(30)19-14-6-2-1-5-13(14)8-9-23-19/h1-2,5-6,8-9,15-16H,3-4,7,10-12H2,(H,24,29)(H,27,28)/t15?,16-/m0/s1
InChIKeyYIGACHAWXKBNJZ-LYKKTTPLSA-N
MW415.42 g/mol
LogP1.73
Rot. Bonds7

About 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid

5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 10201924) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
PubChem CID10201924
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1nccc2ccccc12)C(=O)CF
InChIInChI=1S/C21H22FN3O5/c22-12-17(26)15(11-18(27)28)24-20(29)16-7-3-4-10-25(16)21(30)19-14-6-2-1-5-13(14)8-9-23-19/h1-2,5-6,8-9,15-16H,3-4,7,10-12H2,(H,24,29)(H,27,28)/t15?,16-/m0/s1
InChIKeyYIGACHAWXKBNJZ-LYKKTTPLSA-N
XLogP1.73
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 59044010
3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977658
3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977652
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidine-2-carbonyl]amino]pentanoate
CID 87844420
3-[[(4S)-6,11-dioxo-1,2,3,4-tetrahydropyridazino[1,2-b]phthalazine-4-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59553505
3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
CID 125118170
(3S)-5-fluoro-4-oxo-3-[[(2S)-1-[(2-phenoxyphenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]pentanoic acid
CID 91038950
3-[[1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 23577020
(3S)-3-[[(2S)-1-[(3,4-dichlorophenyl)methoxycarbonyl]piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90791601
3-[[(2S)-1-(2-chlorophenothiazine-10-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59769188
[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
CID 116639380
[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 95619677

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid (CID 10201924) is 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid is O=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1nccc2ccccc12)C(=O)CF.
What is the InChIKey of 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid?
The InChIKey is YIGACHAWXKBNJZ-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H22FN3O5/c22-12-17(26)15(11-18(27)28)24-20(29)16-7-3-4-10-25(16)21(30)19-14-6-2-1-5-13(14)8-9-23-19/h1-2,5-6,8-9,15-16H,3-4,7,10-12H2,(H,24,29)(H,27,28)/t15?,16-/m0/s1.
What are the key properties of 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid?
5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 415.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 10201924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).