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

C25H24ClFN2O5 — CID 10005662

IUPACbenzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H24ClFN2O5/c1-2-21(29-11-10-17-8-9-18(26)12-19(17)25(29)33)24(32)28-20(22(30)14-27)13-23(31)34-15-16-6-4-3-5-7-16/h3-12,20-21H,2,13-15H2,1H3,(H,28,32)/t20?,21-/m0/s1
InChIKeyGSMQRODJPMCQHW-LBAQZLPGSA-N
MW486.93 g/mol
LogP3.76
Rot. Bonds10

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

benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (PubChem CID 10005662) has the molecular formula C25H24ClFN2O5 and a molecular weight of 486.93 g/mol. Its IUPAC name is benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Namebenzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
PubChem CID10005662
Molecular FormulaC25H24ClFN2O5
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC Namebenzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCC[C@@H](C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H24ClFN2O5/c1-2-21(29-11-10-17-8-9-18(26)12-19(17)25(29)33)24(32)28-20(22(30)14-27)13-23(31)34-15-16-6-4-3-5-7-16/h3-12,20-21H,2,13-15H2,1H3,(H,28,32)/t20?,21-/m0/s1
InChIKeyGSMQRODJPMCQHW-LBAQZLPGSA-N
XLogP3.76
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate with MolForge

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Related Compounds

methyl 4-chloro-2-fluoro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 44432186
methyl 4-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 10128103
methyl 5-chloro-2-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
CID 44432176
(S,S)-3-[2-(7-chloro-1-oxo-1H-isoquinolin-2-yl)-butyrylamino]-4-oxo-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic Acid
CID 9850339
tert-butyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
CID 9933606
oxan-4-yl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 9986447
[2-methyl-1-(trifluoromethoxy)propan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 9987085
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
[1-(dimethylamino)-2-methylpropan-2-yl] 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 10009335
methyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 10030625
3,3,3-trifluoropropyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 10032058

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The IUPAC name of benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (CID 10005662) is benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.
What is the SMILES notation for benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The canonical SMILES for benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is CC[C@@H](C(=O)NC(CC(=O)OCc1ccccc1)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The InChIKey is GSMQRODJPMCQHW-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H24ClFN2O5/c1-2-21(29-11-10-17-8-9-18(26)12-19(17)25(29)33)24(32)28-20(22(30)14-27)13-23(31)34-15-16-6-4-3-5-7-16/h3-12,20-21H,2,13-15H2,1H3,(H,28,32)/t20?,21-/m0/s1.
What are the key properties of benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate has a molecular weight of 486.93 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 10005662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).