tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate

C22H26ClFN2O5 — CID 10343872

IUPACtert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H26ClFN2O5/c1-5-17(26-9-8-13-10-14(23)6-7-15(13)21(26)30)20(29)25-16(18(27)12-24)11-19(28)31-22(2,3)4/h6-10,16-17H,5,11-12H2,1-4H3,(H,25,29)/t16?,17-/m0/s1
InChIKeyVDGOJTNCSPGOFV-DJNXLDHESA-N
MW452.91 g/mol
LogP3.36
Rot. Bonds8

About tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate

tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (PubChem CID 10343872) has the molecular formula C22H26ClFN2O5 and a molecular weight of 452.91 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
PubChem CID10343872
Molecular FormulaC22H26ClFN2O5
Molecular Weight452.91 g/mol
Exact Mass452.15
IUPAC Nametert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H26ClFN2O5/c1-5-17(26-9-8-13-10-14(23)6-7-15(13)21(26)30)20(29)25-16(18(27)12-24)11-19(28)31-22(2,3)4/h6-10,16-17H,5,11-12H2,1-4H3,(H,25,29)/t16?,17-/m0/s1
InChIKeyVDGOJTNCSPGOFV-DJNXLDHESA-N
XLogP3.36
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
CID 9933606
5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)propanoyl]amino]pentanoic acid
CID 9946273
propyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
CID 10003282
tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoate
CID 10004766
benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
CID 10005662
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]butanoyl]amino]pentanoate
CID 10096903
5-Fluoro-4-oxo-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]pentanoic acid
CID 10131735
propan-2-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
CID 10343121
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)butanoyl]amino]pentanoate
CID 10364703
ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
CID 10387667
5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoic acid
CID 10407171
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxoisoquinolin-2-yl)pentanoyl]amino]pentanoate
CID 10410555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The IUPAC name of tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (CID 10343872) is tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is CC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)n1ccc2cc(Cl)ccc2c1=O.
What is the InChIKey of tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The InChIKey is VDGOJTNCSPGOFV-DJNXLDHESA-N. The full InChI is InChI=1S/C22H26ClFN2O5/c1-5-17(26-9-8-13-10-14(23)6-7-15(13)21(26)30)20(29)25-16(18(27)12-24)11-19(28)31-22(2,3)4/h6-10,16-17H,5,11-12H2,1-4H3,(H,25,29)/t16?,17-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
tert-butyl 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate has a molecular weight of 452.91 g/mol, XLogP of 3.36, 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-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 10343872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).