3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid

C29H23N5O3 — CID 21459371

IUPAC3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C#Cc2ccc3c(c2)C(=O)N(CCC(=O)O)Cc2ncc(-c4ccccc4)n2-3)cc1
InChIInChI=1S/C29H23N5O3/c30-28(31)22-11-8-19(9-12-22)6-7-20-10-13-24-23(16-20)29(37)33(15-14-27(35)36)18-26-32-17-25(34(24)26)21-4-2-1-3-5-21/h1-5,8-13,16-17H,14-15,18H2,(H3,30,31)(H,35,36)
InChIKeyNOYQGJGNHQEJNI-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.65
Rot. Bonds5

About 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid

3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid (PubChem CID 21459371) has the molecular formula C29H23N5O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid
PubChem CID21459371
Molecular FormulaC29H23N5O3
Molecular Weight489.54 g/mol
Exact Mass489.18
IUPAC Name3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C#Cc2ccc3c(c2)C(=O)N(CCC(=O)O)Cc2ncc(-c4ccccc4)n2-3)cc1
InChIInChI=1S/C29H23N5O3/c30-28(31)22-11-8-19(9-12-22)6-7-20-10-13-24-23(16-20)29(37)33(15-14-27(35)36)18-26-32-17-25(34(24)26)21-4-2-1-3-5-21/h1-5,8-13,16-17H,14-15,18H2,(H3,30,31)(H,35,36)
InChIKeyNOYQGJGNHQEJNI-UHFFFAOYSA-N
XLogP3.65
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid?
The IUPAC name of 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid (CID 21459371) is 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid.
What is the SMILES notation for 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid?
The canonical SMILES for 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid is [H]/N=C(\N)c1ccc(C#Cc2ccc3c(c2)C(=O)N(CCC(=O)O)Cc2ncc(-c4ccccc4)n2-3)cc1.
What is the InChIKey of 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid?
The InChIKey is NOYQGJGNHQEJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3/c30-28(31)22-11-8-19(9-12-22)6-7-20-10-13-24-23(16-20)29(37)33(15-14-27(35)36)18-26-32-17-25(34(24)26)21-4-2-1-3-5-21/h1-5,8-13,16-17H,14-15,18H2,(H3,30,31)(H,35,36).
What are the key properties of 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid?
3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid has a molecular weight of 489.54 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-(4-carbamimidoylphenyl)ethynyl]-6-oxo-1-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid is sourced from PubChem (CID 21459371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).