3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid

C33H26N4O16 — CID 10908767

IUPAC3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid
SMILESCOC(=O)Oc1cccc2c(=O)n(CCC(=O)Nc3cc(NC(=O)CCn4c(=O)oc5c(OC(=O)OC)cccc5c4=O)cc(C(=O)O)c3)c(=O)oc12
InChIInChI=1S/C33H26N4O16/c1-48-32(46)50-21-7-3-5-19-25(21)52-30(44)36(27(19)40)11-9-23(38)34-17-13-16(29(42)43)14-18(15-17)35-24(39)10-12-37-28(41)20-6-4-8-22(51-33(47)49-2)26(20)53-31(37)45/h3-8,13-15H,9-12H2,1-2H3,(H,34,38)(H,35,39)(H,42,43)
InChIKeyLFTSJLQSXFDGAS-UHFFFAOYSA-N
MW734.58 g/mol
LogP2.27
Rot. Bonds11

About 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid

3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid (PubChem CID 10908767) has the molecular formula C33H26N4O16 and a molecular weight of 734.58 g/mol. Its IUPAC name is 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid
PubChem CID10908767
Molecular FormulaC33H26N4O16
Molecular Weight734.58 g/mol
Exact Mass734.13
IUPAC Name3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid
SMILESCOC(=O)Oc1cccc2c(=O)n(CCC(=O)Nc3cc(NC(=O)CCn4c(=O)oc5c(OC(=O)OC)cccc5c4=O)cc(C(=O)O)c3)c(=O)oc12
InChIInChI=1S/C33H26N4O16/c1-48-32(46)50-21-7-3-5-19-25(21)52-30(44)36(27(19)40)11-9-23(38)34-17-13-16(29(42)43)14-18(15-17)35-24(39)10-12-37-28(41)20-6-4-8-22(51-33(47)49-2)26(20)53-31(37)45/h3-8,13-15H,9-12H2,1-2H3,(H,34,38)(H,35,39)(H,42,43)
InChIKeyLFTSJLQSXFDGAS-UHFFFAOYSA-N
XLogP2.27
TPSA270.98 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.58
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid with MolForge

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Related Compounds

3-[3-[8-[hydroxy(methoxy)methoxy]-2,4-dioxo-1,3-benzoxazin-3-yl]propanoylamino]-5-[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid
CID 146263812
2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetic acid
CID 10732602
4,5-dimethoxy-2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoic acid
CID 122661962
[3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
CID 122661973
N-(3,5-dimethoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7992559
3-(2-methyl-4-oxoquinazolin-3-yl)-N-(3-propan-2-yloxyphenyl)propanamide
CID 46970883
[3-[2-[[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
CID 146263577
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(phenylcarbamoylamino)phenyl]propanamide
CID 55504169
sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23679112
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 9255702
N-(3,4-dimethylphenyl)-3-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)propanamide
CID 39765354

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid?
The IUPAC name of 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid (CID 10908767) is 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid is COC(=O)Oc1cccc2c(=O)n(CCC(=O)Nc3cc(NC(=O)CCn4c(=O)oc5c(OC(=O)OC)cccc5c4=O)cc(C(=O)O)c3)c(=O)oc12.
What is the InChIKey of 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid?
The InChIKey is LFTSJLQSXFDGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O16/c1-48-32(46)50-21-7-3-5-19-25(21)52-30(44)36(27(19)40)11-9-23(38)34-17-13-16(29(42)43)14-18(15-17)35-24(39)10-12-37-28(41)20-6-4-8-22(51-33(47)49-2)26(20)53-31(37)45/h3-8,13-15H,9-12H2,1-2H3,(H,34,38)(H,35,39)(H,42,43).
What are the key properties of 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid?
3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid has a molecular weight of 734.58 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 10908767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).