3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid

C23H22N4O8 — CID 58895958

IUPAC3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(CC(=O)O)OC=O)nccc2n1Cc1ccccc1
InChIInChI=1S/C23H22N4O8/c1-13-19(21(32)22(24)33)20-15(27(13)10-14-5-3-2-4-6-14)7-8-25-23(20)34-11-16(29)26-17(35-12-28)9-18(30)31/h2-8,12,17H,9-11H2,1H3,(H2,24,33)(H,26,29)(H,30,31)
InChIKeyVNNCGWQSVXFQIN-UHFFFAOYSA-N
MW482.45 g/mol
LogP0.53
Rot. Bonds12

About 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid

3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid (PubChem CID 58895958) has the molecular formula C23H22N4O8 and a molecular weight of 482.45 g/mol. Its IUPAC name is 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid.

Molecular Properties

Compound Name3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid
PubChem CID58895958
Molecular FormulaC23H22N4O8
Molecular Weight482.45 g/mol
Exact Mass482.14
IUPAC Name3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(CC(=O)O)OC=O)nccc2n1Cc1ccccc1
InChIInChI=1S/C23H22N4O8/c1-13-19(21(32)22(24)33)20-15(27(13)10-14-5-3-2-4-6-14)7-8-25-23(20)34-11-16(29)26-17(35-12-28)9-18(30)31/h2-8,12,17H,9-11H2,1H3,(H2,24,33)(H,26,29)(H,30,31)
InChIKeyVNNCGWQSVXFQIN-UHFFFAOYSA-N
XLogP0.53
TPSA179.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-amino-2-oxoethoxy)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 143459495
ethyl 2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
CID 59170392
2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid;2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid;2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxybutanoic acid;2-(2-methyl-1-octyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
CID 158562469
2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetic acid;ethyl 2-(1-benzyl-2-ethyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetate
CID 161457941
2-[1-benzyl-2-ethyl-4-(2-nitroso-2-oxoethoxy)pyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 89359022
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
2-[2-ethyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]pyrrolo[3,2-c]pyridin-4-yl]oxyacetic acid
CID 16656999
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
2-[[2-[2-methyl-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3-oxaldehydoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetyl]amino]butanedioic acid
CID 143459867
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-4-yl]oxyacetic acid;2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylindol-3-yl]-2-oxoacetamide
CID 158711079

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid?
The IUPAC name of 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid (CID 58895958) is 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid.
What is the SMILES notation for 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid?
The canonical SMILES for 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(CC(=O)O)OC=O)nccc2n1Cc1ccccc1.
What is the InChIKey of 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid?
The InChIKey is VNNCGWQSVXFQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O8/c1-13-19(21(32)22(24)33)20-15(27(13)10-14-5-3-2-4-6-14)7-8-25-23(20)34-11-16(29)26-17(35-12-28)9-18(30)31/h2-8,12,17H,9-11H2,1H3,(H2,24,33)(H,26,29)(H,30,31).
What are the key properties of 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid?
3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid has a molecular weight of 482.45 g/mol, XLogP of 0.53, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]-3-formyloxypropanoic acid is sourced from PubChem (CID 58895958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).