[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate

C29H30N4O5 — CID 154629217

IUPAC[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C29H30N4O5/c1-19(2)25(30)28(36)38-31-26(34)22-14-12-21(13-15-22)18-33-24-11-7-6-10-23(24)27(35)32(29(33)37)17-16-20-8-4-3-5-9-20/h3-15,19,25H,16-18,30H2,1-2H3,(H,31,34)
InChIKeyFXWJHQRAHJJFLX-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.63
Rot. Bonds8

About [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate

[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate (PubChem CID 154629217) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate
PubChem CID154629217
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C29H30N4O5/c1-19(2)25(30)28(36)38-31-26(34)22-14-12-21(13-15-22)18-33-24-11-7-6-10-23(24)27(35)32(29(33)37)17-16-20-8-4-3-5-9-20/h3-15,19,25H,16-18,30H2,1-2H3,(H,31,34)
InChIKeyFXWJHQRAHJJFLX-UHFFFAOYSA-N
XLogP2.63
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate with MolForge

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Related Compounds

[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 175692404
[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate
CID 150377119
4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 138377601
[[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]benzoyl]amino] acetate
CID 153408405
4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide
CID 153408409
4-[[6-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151543423
4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151448807
4-[[3-[2-(3-chloro-4-methoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151340752
2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 175872732
ethyl 4-[[7-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoate
CID 153408397
1-benzyl-3-(2-hydroxyethyl)quinazoline-2,4-dione
CID 53370489
[1-[2-[4-[[2,4-dioxo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-1-yl]methyl]phenyl]-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 163654693

Frequently Asked Questions

What is the IUPAC name of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate?
The IUPAC name of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate (CID 154629217) is [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate.
What is the SMILES notation for [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate?
The canonical SMILES for [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)ONC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1.
What is the InChIKey of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate?
The InChIKey is FXWJHQRAHJJFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-19(2)25(30)28(36)38-31-26(34)22-14-12-21(13-15-22)18-33-24-11-7-6-10-23(24)27(35)32(29(33)37)17-16-20-8-4-3-5-9-20/h3-15,19,25H,16-18,30H2,1-2H3,(H,31,34).
What are the key properties of [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate?
[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate has a molecular weight of 514.58 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate is sourced from PubChem (CID 154629217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).