2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid

C39H41N3O6 — CID 19781922

IUPAC2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCOC(=O)N(Cc1ccccc1)c1ccc2nc(CCCC)n(Cc3ccc(OC(C(=O)O)c4ccccc4)cc3)c(=O)c2c1
InChIInChI=1S/C39H41N3O6/c1-3-5-17-35-40-34-23-20-31(41(39(46)47-24-6-4-2)26-28-13-9-7-10-14-28)25-33(34)37(43)42(35)27-29-18-21-32(22-19-29)48-36(38(44)45)30-15-11-8-12-16-30/h7-16,18-23,25,36H,3-6,17,24,26-27H2,1-2H3,(H,44,45)
InChIKeyRBZGSRKXXGMELF-UHFFFAOYSA-N
MW647.77 g/mol
LogP7.94
Rot. Bonds15

About 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid

2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid (PubChem CID 19781922) has the molecular formula C39H41N3O6 and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
PubChem CID19781922
Molecular FormulaC39H41N3O6
Molecular Weight647.77 g/mol
Exact Mass647.30
IUPAC Name2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCOC(=O)N(Cc1ccccc1)c1ccc2nc(CCCC)n(Cc3ccc(OC(C(=O)O)c4ccccc4)cc3)c(=O)c2c1
InChIInChI=1S/C39H41N3O6/c1-3-5-17-35-40-34-23-20-31(41(39(46)47-24-6-4-2)26-28-13-9-7-10-14-28)25-33(34)37(43)42(35)27-29-18-21-32(22-19-29)48-36(38(44)45)30-15-11-8-12-16-30/h7-16,18-23,25,36H,3-6,17,24,26-27H2,1-2H3,(H,44,45)
InChIKeyRBZGSRKXXGMELF-UHFFFAOYSA-N
XLogP7.94
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid with MolForge

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Related Compounds

methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 19781930
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781778
2-[4-[(2-butyl-4-methyl-6-oxo-5-phenylpyrimidin-1-yl)methyl]-2-chlorophenoxy]-2-phenylacetic acid
CID 19781796
butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11216369
N-(benzenesulfonyl)-N-[[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-(2-chlorophenyl)methyl]formamide
CID 54285542
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid
CID 22407344
2-(3-chlorophenyl)-2-[4-[(7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]acetic acid
CID 15287885
2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
CID 19802748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid (CID 19781922) is 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid is CCCCOC(=O)N(Cc1ccccc1)c1ccc2nc(CCCC)n(Cc3ccc(OC(C(=O)O)c4ccccc4)cc3)c(=O)c2c1.
What is the InChIKey of 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid?
The InChIKey is RBZGSRKXXGMELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O6/c1-3-5-17-35-40-34-23-20-31(41(39(46)47-24-6-4-2)26-28-13-9-7-10-14-28)25-33(34)37(43)42(35)27-29-18-21-32(22-19-29)48-36(38(44)45)30-15-11-8-12-16-30/h7-16,18-23,25,36H,3-6,17,24,26-27H2,1-2H3,(H,44,45).
What are the key properties of 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid?
2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid has a molecular weight of 647.77 g/mol, XLogP of 7.94, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 19781922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).