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

C24H25N3O8 — CID 143459867

IUPAC2-[[2-[2-methyl-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3-oxaldehydoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetyl]amino]butanedioic acid
SMILESC/C=C\C=C/C=C/Cn1c(C)c(C(=O)C=O)c2c(OCC(=O)NC(CC(=O)O)C(=O)O)nccc21
InChIInChI=1S/C24H25N3O8/c1-3-4-5-6-7-8-11-27-15(2)21(18(29)13-28)22-17(27)9-10-25-23(22)35-14-19(30)26-16(24(33)34)12-20(31)32/h3-10,13,16H,11-12,14H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)/b4-3-,6-5-,8-7+
InChIKeyLTXUZHWONSAHHY-YUHUOFHPSA-N
MW483.48 g/mol
LogP1.84
Rot. Bonds13

About 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

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 (PubChem CID 143459867) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-[2-methyl-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3-oxaldehydoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetyl]amino]butanedioic acid
PubChem CID143459867
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name2-[[2-[2-methyl-1-[(2E,4Z,6Z)-octa-2,4,6-trienyl]-3-oxaldehydoylpyrrolo[3,2-c]pyridin-4-yl]oxyacetyl]amino]butanedioic acid
SMILESC/C=C\C=C/C=C/Cn1c(C)c(C(=O)C=O)c2c(OCC(=O)NC(CC(=O)O)C(=O)O)nccc21
InChIInChI=1S/C24H25N3O8/c1-3-4-5-6-7-8-11-27-15(2)21(18(29)13-28)22-17(27)9-10-25-23(22)35-14-19(30)26-16(24(33)34)12-20(31)32/h3-10,13,16H,11-12,14H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)/b4-3-,6-5-,8-7+
InChIKeyLTXUZHWONSAHHY-YUHUOFHPSA-N
XLogP1.84
TPSA164.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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2-[[2-(1-Benzyl-2-methyl-3-oxamoylpyrrolo[3,2-c]pyridin-4-yl)oxyacetyl]amino]butanedioic acid
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2-(3-(2-amino-2-oxoacetyl)-1-benzyl-2-ethyl-1H-pyrrolo[3,2-c]pyridin-4-yloxy)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\C=C/C=C/Cn1c(C)c(C(=O)C=O)c2c(OCC(=O)NC(CC(=O)O)C(=O)O)nccc21.
What is the InChIKey of 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?
The InChIKey is LTXUZHWONSAHHY-YUHUOFHPSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-3-4-5-6-7-8-11-27-15(2)21(18(29)13-28)22-17(27)9-10-25-23(22)35-14-19(30)26-16(24(33)34)12-20(31)32/h3-10,13,16H,11-12,14H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)/b4-3-,6-5-,8-7+.
What are the key properties of 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?
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 has a molecular weight of 483.48 g/mol, XLogP of 1.84, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143459867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).