4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid

C23H20F3N3O6 — CID 66593990

IUPAC4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)COc1c(F)cc(F)cc1F)n1cnc2ccccc2c1=O
InChIInChI=1S/C23H20F3N3O6/c1-2-18(29-11-27-16-6-4-3-5-13(16)23(29)34)22(33)28-17(9-20(31)32)19(30)10-35-21-14(25)7-12(24)8-15(21)26/h3-8,11,17-18H,2,9-10H2,1H3,(H,28,33)(H,31,32)
InChIKeySJQMFQKSHSOKHJ-UHFFFAOYSA-N
MW491.42 g/mol
LogP2.37
Rot. Bonds10

About 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid

4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid (PubChem CID 66593990) has the molecular formula C23H20F3N3O6 and a molecular weight of 491.42 g/mol. Its IUPAC name is 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
PubChem CID66593990
Molecular FormulaC23H20F3N3O6
Molecular Weight491.42 g/mol
Exact Mass491.13
IUPAC Name4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)COc1c(F)cc(F)cc1F)n1cnc2ccccc2c1=O
InChIInChI=1S/C23H20F3N3O6/c1-2-18(29-11-27-16-6-4-3-5-13(16)23(29)34)22(33)28-17(9-20(31)32)19(30)10-35-21-14(25)7-12(24)8-15(21)26/h3-8,11,17-18H,2,9-10H2,1H3,(H,28,33)(H,31,32)
InChIKeySJQMFQKSHSOKHJ-UHFFFAOYSA-N
XLogP2.37
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-oxo-3-[[(2S)-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-5-(2,3,6-trifluorophenoxy)pentanoic acid
CID 10255052
ethane;4-oxo-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
CID 142847417
(3S)-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87064395
(2R)-N-(2,4-difluorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7631288
3-[[(2S)-2-[6-(2-chlorophenoxy)-4-oxoquinazolin-3-yl]butanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10323263
(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87113494
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759280
(3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 42602170
(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7633398
tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 85090607
3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759071
4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 11455974

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid?
The IUPAC name of 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid (CID 66593990) is 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid.
What is the SMILES notation for 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid?
The canonical SMILES for 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)COc1c(F)cc(F)cc1F)n1cnc2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid?
The InChIKey is SJQMFQKSHSOKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O6/c1-2-18(29-11-27-16-6-4-3-5-13(16)23(29)34)22(33)28-17(9-20(31)32)19(30)10-35-21-14(25)7-12(24)8-15(21)26/h3-8,11,17-18H,2,9-10H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid?
4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid has a molecular weight of 491.42 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid is sourced from PubChem (CID 66593990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).