propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate

C21H24ClFN2O5 — CID 10343121

IUPACpropan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OC(C)C)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H24ClFN2O5/c1-4-17(25-8-7-13-5-6-14(22)9-15(13)21(25)29)20(28)24-16(18(26)11-23)10-19(27)30-12(2)3/h5-9,12,16-17H,4,10-11H2,1-3H3,(H,24,28)/t16?,17-/m0/s1
InChIKeyGIJGBHUOHCYUFQ-DJNXLDHESA-N
MW438.88 g/mol
LogP2.97
Rot. Bonds9

About propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate

propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (PubChem CID 10343121) has the molecular formula C21H24ClFN2O5 and a molecular weight of 438.88 g/mol. Its IUPAC name is propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
PubChem CID10343121
Molecular FormulaC21H24ClFN2O5
Molecular Weight438.88 g/mol
Exact Mass438.14
IUPAC Namepropan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OC(C)C)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H24ClFN2O5/c1-4-17(25-8-7-13-5-6-14(22)9-15(13)21(25)29)20(28)24-16(18(26)11-23)10-19(27)30-12(2)3/h5-9,12,16-17H,4,10-11H2,1-3H3,(H,24,28)/t16?,17-/m0/s1
InChIKeyGIJGBHUOHCYUFQ-DJNXLDHESA-N
XLogP2.97
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The IUPAC name of propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (CID 10343121) is propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.
What is the SMILES notation for propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The canonical SMILES for propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is CC[C@@H](C(=O)NC(CC(=O)OC(C)C)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The InChIKey is GIJGBHUOHCYUFQ-DJNXLDHESA-N. The full InChI is InChI=1S/C21H24ClFN2O5/c1-4-17(25-8-7-13-5-6-14(22)9-15(13)21(25)29)20(28)24-16(18(26)11-23)10-19(27)30-12(2)3/h5-9,12,16-17H,4,10-11H2,1-3H3,(H,24,28)/t16?,17-/m0/s1.
What are the key properties of propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate has a molecular weight of 438.88 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 10343121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).