3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid

C27H27N7O3 — CID 122193065

IUPAC3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc23)cc1
InChIInChI=1S/C27H27N7O3/c28-25(29)18-6-4-17(5-7-18)15-21-26-32-20-16-19(8-9-22(20)33(26)14-12-30-21)27(37)34(13-10-24(35)36)23-3-1-2-11-31-23/h1-9,11,16,21,30H,10,12-15H2,(H3,28,29)(H,35,36)
InChIKeyUHHPMHGRYPSFPY-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.72
Rot. Bonds8

About 3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid

3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid (PubChem CID 122193065) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid
PubChem CID122193065
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc23)cc1
InChIInChI=1S/C27H27N7O3/c28-25(29)18-6-4-17(5-7-18)15-21-26-32-20-16-19(8-9-22(20)33(26)14-12-30-21)27(37)34(13-10-24(35)36)23-3-1-2-11-31-23/h1-9,11,16,21,30H,10,12-15H2,(H3,28,29)(H,35,36)
InChIKeyUHHPMHGRYPSFPY-UHFFFAOYSA-N
XLogP2.72
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid?
The IUPAC name of 3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid (CID 122193065) is 3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid is [H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc23)cc1.
What is the InChIKey of 3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid?
The InChIKey is UHHPMHGRYPSFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c28-25(29)18-6-4-17(5-7-18)15-21-26-32-20-16-19(8-9-22(20)33(26)14-12-30-21)27(37)34(13-10-24(35)36)23-3-1-2-11-31-23/h1-9,11,16,21,30H,10,12-15H2,(H3,28,29)(H,35,36).
What are the key properties of 3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid?
3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid has a molecular weight of 497.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid is sourced from PubChem (CID 122193065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).