butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate

C24H29FN2O5 — CID 142672491

IUPACbutyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate
SMILESCCCCOC(=O)CC(NC(=O)C(CC)CC(=O)c1nccc2ccccc12)C(=O)CF
InChIInChI=1S/C24H29FN2O5/c1-3-5-12-32-22(30)14-19(21(29)15-25)27-24(31)16(4-2)13-20(28)23-18-9-7-6-8-17(18)10-11-26-23/h6-11,16,19H,3-5,12-15H2,1-2H3,(H,27,31)
InChIKeyUDRGCSFZORFCSV-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.59
Rot. Bonds13

About butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate

butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate (PubChem CID 142672491) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Namebutyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate
PubChem CID142672491
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Namebutyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate
SMILESCCCCOC(=O)CC(NC(=O)C(CC)CC(=O)c1nccc2ccccc12)C(=O)CF
InChIInChI=1S/C24H29FN2O5/c1-3-5-12-32-22(30)14-19(21(29)15-25)27-24(31)16(4-2)13-20(28)23-18-9-7-6-8-17(18)10-11-26-23/h6-11,16,19H,3-5,12-15H2,1-2H3,(H,27,31)
InChIKeyUDRGCSFZORFCSV-UHFFFAOYSA-N
XLogP3.59
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

N-(1-fluoro-2-oxopentan-3-yl)-4-isoquinolin-1-yl-4-oxo-2-propan-2-ylbutanamide
CID 173213994
pentadecyl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
CID 155716563
[2-[(5-fluoro-1,4-dioxo-1-propoxypentan-3-yl)amino]-2-oxoethyl] carbazole-9-carboxylate;propane
CID 142088513
ethyl 4-isoquinolin-1-yl-4-oxobutanoate
CID 66324026
heptyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
CID 165065802
octyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
CID 164957057
ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate
CID 70696436
butan-2-yl (3S)-5-fluoro-3-[[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carbonyl]amino]-4-oxopentanoate
CID 155716549
5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 10201924
isoquinoline-1-carboxamide;hydrochloride
CID 57458906
N-(2-aminopentyl)isoquinoline-1-carboxamide
CID 115737738
N-butylsulfonylisoquinoline-1-carboxamide
CID 75371415

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate?
The IUPAC name of butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate (CID 142672491) is butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate.
What is the SMILES notation for butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate?
The canonical SMILES for butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate is CCCCOC(=O)CC(NC(=O)C(CC)CC(=O)c1nccc2ccccc12)C(=O)CF.
What is the InChIKey of butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate?
The InChIKey is UDRGCSFZORFCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-3-5-12-32-22(30)14-19(21(29)15-25)27-24(31)16(4-2)13-20(28)23-18-9-7-6-8-17(18)10-11-26-23/h6-11,16,19H,3-5,12-15H2,1-2H3,(H,27,31).
What are the key properties of butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate?
butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate has a molecular weight of 444.50 g/mol, XLogP of 3.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(2-ethyl-4-isoquinolin-1-yl-4-oxobutanoyl)amino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 142672491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).