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

C23H22N4O8 — CID 16656997

IUPAC2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(CC(=O)O)C(=O)O)nccc2n1Cc1ccccc1
InChIInChI=1S/C23H22N4O8/c1-12-18(20(31)21(24)32)19-15(27(12)10-13-5-3-2-4-6-13)7-8-25-22(19)35-11-16(28)26-14(23(33)34)9-17(29)30/h2-8,14H,9-11H2,1H3,(H2,24,32)(H,26,28)(H,29,30)(H,33,34)
InChIKeyQOKOOUAAHDQSFS-UHFFFAOYSA-N
MW482.45 g/mol
LogP0.48
Rot. Bonds11

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

2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid (PubChem CID 16656997) has the molecular formula C23H22N4O8 and a molecular weight of 482.45 g/mol. Its IUPAC name is 2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid
PubChem CID16656997
Molecular FormulaC23H22N4O8
Molecular Weight482.45 g/mol
Exact Mass482.14
IUPAC Name2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(CC(=O)O)C(=O)O)nccc2n1Cc1ccccc1
InChIInChI=1S/C23H22N4O8/c1-12-18(20(31)21(24)32)19-15(27(12)10-13-5-3-2-4-6-13)7-8-25-22(19)35-11-16(28)26-14(23(33)34)9-17(29)30/h2-8,14H,9-11H2,1H3,(H2,24,32)(H,26,28)(H,29,30)(H,33,34)
InChIKeyQOKOOUAAHDQSFS-UHFFFAOYSA-N
XLogP0.48
TPSA190.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid (CID 16656997) is 2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NC(CC(=O)O)C(=O)O)nccc2n1Cc1ccccc1.
What is the InChIKey of 2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid?
The InChIKey is QOKOOUAAHDQSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O8/c1-12-18(20(31)21(24)32)19-15(27(12)10-13-5-3-2-4-6-13)7-8-25-22(19)35-11-16(28)26-14(23(33)34)9-17(29)30/h2-8,14H,9-11H2,1H3,(H2,24,32)(H,26,28)(H,29,30)(H,33,34).
What are the key properties of 2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid?
2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid has a molecular weight of 482.45 g/mol, XLogP of 0.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid is sourced from PubChem (CID 16656997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).