4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid

C33H31N3O8S — CID 18753587

IUPAC4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
SMILESCN(C(CCn1c(=O)c2ccccc2n(COCc2ccccc2)c1=O)C(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H31N3O8S/c1-34(45(41,42)27-18-16-26(17-19-27)44-25-12-6-3-7-13-25)30(32(38)39)20-21-35-31(37)28-14-8-9-15-29(28)36(33(35)40)23-43-22-24-10-4-2-5-11-24/h2-19,30H,20-23H2,1H3,(H,38,39)
InChIKeyNDPQWHJHFDAQFQ-UHFFFAOYSA-N
MW629.69 g/mol
LogP4.29
Rot. Bonds13

About 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid

4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid (PubChem CID 18753587) has the molecular formula C33H31N3O8S and a molecular weight of 629.69 g/mol. Its IUPAC name is 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
PubChem CID18753587
Molecular FormulaC33H31N3O8S
Molecular Weight629.69 g/mol
Exact Mass629.18
IUPAC Name4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
SMILESCN(C(CCn1c(=O)c2ccccc2n(COCc2ccccc2)c1=O)C(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C33H31N3O8S/c1-34(45(41,42)27-18-16-26(17-19-27)44-25-12-6-3-7-13-25)30(32(38)39)20-21-35-31(37)28-14-8-9-15-29(28)36(33(35)40)23-43-22-24-10-4-2-5-11-24/h2-19,30H,20-23H2,1H3,(H,38,39)
InChIKeyNDPQWHJHFDAQFQ-UHFFFAOYSA-N
XLogP4.29
TPSA137.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.69
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 18753551
4-(6-chloro-2,4-dioxo-1H-pyrimidin-3-yl)-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid
CID 18753584
4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
CID 18753607
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
benzyl 5-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18753529
N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 18753647
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(3-methylbutyl)acetamide
CID 51046610
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
CID 18753553
2-[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]-N-(3-phenylpropyl)acetamide
CID 51046638
benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650939

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid (CID 18753587) is 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid is CN(C(CCn1c(=O)c2ccccc2n(COCc2ccccc2)c1=O)C(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid?
The InChIKey is NDPQWHJHFDAQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O8S/c1-34(45(41,42)27-18-16-26(17-19-27)44-25-12-6-3-7-13-25)30(32(38)39)20-21-35-31(37)28-14-8-9-15-29(28)36(33(35)40)23-43-22-24-10-4-2-5-11-24/h2-19,30H,20-23H2,1H3,(H,38,39).
What are the key properties of 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid?
4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid has a molecular weight of 629.69 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-1-(phenylmethoxymethyl)quinazolin-3-yl]-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 18753587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).