3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid

C21H22N6O4 — CID 10788353

IUPAC3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2c(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)n[nH]c2c1
InChIInChI=1S/C21H22N6O4/c22-20(23)13-6-7-14-16(10-13)26-27-19(14)21(31)24-9-8-17(28)25-15(11-18(29)30)12-4-2-1-3-5-12/h1-7,10,15H,8-9,11H2,(H3,22,23)(H,24,31)(H,25,28)(H,26,27)(H,29,30)
InChIKeyROANEGYEVWCHLX-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.30
Rot. Bonds9

About 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid

3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 10788353) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
PubChem CID10788353
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
SMILES[H]/N=C(\N)c1ccc2c(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)n[nH]c2c1
InChIInChI=1S/C21H22N6O4/c22-20(23)13-6-7-14-16(10-13)26-27-19(14)21(31)24-9-8-17(28)25-15(11-18(29)30)12-4-2-1-3-5-12/h1-7,10,15H,8-9,11H2,(H3,22,23)(H,24,31)(H,25,28)(H,26,27)(H,29,30)
InChIKeyROANEGYEVWCHLX-UHFFFAOYSA-N
XLogP1.30
TPSA174.05 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid (CID 10788353) is 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid is [H]/N=C(\N)c1ccc2c(C(=O)NCCC(=O)NC(CC(=O)O)c3ccccc3)n[nH]c2c1.
What is the InChIKey of 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is ROANEGYEVWCHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c22-20(23)13-6-7-14-16(10-13)26-27-19(14)21(31)24-9-8-17(28)25-15(11-18(29)30)12-4-2-1-3-5-12/h1-7,10,15H,8-9,11H2,(H3,22,23)(H,24,31)(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid?
3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 422.45 g/mol, XLogP of 1.30, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10788353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).