tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate

C23H28ClFN2O5 — CID 10004766

IUPACtert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC(C)[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C23H28ClFN2O5/c1-13(2)20(27-9-8-14-6-7-15(24)10-16(14)22(27)31)21(30)26-17(18(28)12-25)11-19(29)32-23(3,4)5/h6-10,13,17,20H,11-12H2,1-5H3,(H,26,30)/t17?,20-/m0/s1
InChIKeyKKVMGJFJFNEVMA-OZBJMMHXSA-N
MW466.94 g/mol
LogP3.61
Rot. Bonds8

About tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate

tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate (PubChem CID 10004766) has the molecular formula C23H28ClFN2O5 and a molecular weight of 466.94 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate
PubChem CID10004766
Molecular FormulaC23H28ClFN2O5
Molecular Weight466.94 g/mol
Exact Mass466.17
IUPAC Nametert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC(C)[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C23H28ClFN2O5/c1-13(2)20(27-9-8-14-6-7-15(24)10-16(14)22(27)31)21(30)26-17(18(28)12-25)11-19(29)32-23(3,4)5/h6-10,13,17,20H,11-12H2,1-5H3,(H,26,30)/t17?,20-/m0/s1
InChIKeyKKVMGJFJFNEVMA-OZBJMMHXSA-N
XLogP3.61
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate?
The IUPAC name of tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate (CID 10004766) is tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate is CC(C)[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate?
The InChIKey is KKVMGJFJFNEVMA-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H28ClFN2O5/c1-13(2)20(27-9-8-14-6-7-15(24)10-16(14)22(27)31)21(30)26-17(18(28)12-25)11-19(29)32-23(3,4)5/h6-10,13,17,20H,11-12H2,1-5H3,(H,26,30)/t17?,20-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate?
tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate has a molecular weight of 466.94 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 10004766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).