tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate

C22H27FN2O5 — CID 10364703

IUPACtert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccccc2c1=O
InChIInChI=1S/C22H27FN2O5/c1-5-17(25-11-10-14-8-6-7-9-15(14)21(25)29)20(28)24-16(18(26)13-23)12-19(27)30-22(2,3)4/h6-11,16-17H,5,12-13H2,1-4H3,(H,24,28)/t16?,17-/m0/s1
InChIKeyMJHRYAZORBGXEM-DJNXLDHESA-N
MW418.47 g/mol
LogP2.71
Rot. Bonds8

About tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate

tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate (PubChem CID 10364703) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate
PubChem CID10364703
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccccc2c1=O
InChIInChI=1S/C22H27FN2O5/c1-5-17(25-11-10-14-8-6-7-9-15(14)21(25)29)20(28)24-16(18(26)13-23)12-19(27)30-22(2,3)4/h6-11,16-17H,5,12-13H2,1-4H3,(H,24,28)/t16?,17-/m0/s1
InChIKeyMJHRYAZORBGXEM-DJNXLDHESA-N
XLogP2.71
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-{N-[(1-oxoisoquinolin-2(1H)-yl)acetyl]glycyl}piperidine-3-carboxylate
CID 3237335
ethyl 1-{N-[(3-methyl-1-oxoisoquinolin-2(1H)-yl)acetyl]glycyl}piperidine-4-carboxylate
CID 15995087
methyl 2-({2-[1-oxo-2(1H)-isoquinolinyl]acetyl}amino)acetate
CID 3238918
ethyl 1-{N-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alanyl}piperidine-4-carboxylate
CID 3239349
N~1~-(sec-butyl)-N~2~-[(3-methyl-1-oxoisoquinolin-2(1H)-yl)acetyl]glycinamide
CID 3239609
N~1~-(1-methyl-3-phenylpropyl)-N~3~-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-beta-alaninamide
CID 16193227
2-[[2-(3-Methyl-1-oxo-2-isoquinolinyl)-1-oxoethyl]amino]acetic acid ethyl ester
CID 3244302
Ethyl 2-[2-[2-(1-oxidanylideneisoquinolin-2-yl)ethanoylamino]ethanoylamino]ethanoate
CID 9551519
Ethyl 1-{3-[2-(1-oxo-1,2-dihydroisoquinolin-2-YL)acetamido]propanoyl}piperidine-3-carboxylate
CID 24789912
2-Benzoyl-N-(5,5-dimethyl-2-oxooxolan-3-yl)benzene-1-carboximidic acid
CID 53724
N-[(1-ethylpiperidin-2-yl)methyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 4347312
Ethyl 4-{3-[2-(1-oxo-1,2-dihydroisoquinolin-2-YL)acetamido]propanamido}piperidine-1-carboxylate
CID 45105970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate?
The IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate (CID 10364703) is tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate is CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccccc2c1=O.
What is the InChIKey of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate?
The InChIKey is MJHRYAZORBGXEM-DJNXLDHESA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-5-17(25-11-10-14-8-6-7-9-15(14)21(25)29)20(28)24-16(18(26)13-23)12-19(27)30-22(2,3)4/h6-11,16-17H,5,12-13H2,1-4H3,(H,24,28)/t16?,17-/m0/s1.
What are the key properties of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate?
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate has a molecular weight of 418.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate is sourced from PubChem (CID 10364703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).