3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid

C27H27FN6O4 — CID 118733062

IUPAC3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccc(OC)cc4)ccc3n2C)c(F)c1
InChIInChI=1S/C27H27FN6O4/c1-33-23-10-4-17(27(37)34(12-11-25(35)36)18-5-7-19(38-2)8-6-18)14-22(23)32-24(33)15-31-21-9-3-16(26(29)30)13-20(21)28/h3-10,13-14,31H,11-12,15H2,1-2H3,(H3,29,30)(H,35,36)
InChIKeyLWEUEDJYLBHXAZ-UHFFFAOYSA-N
MW518.55 g/mol
LogP3.74
Rot. Bonds10

About 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid

3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid (PubChem CID 118733062) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid
PubChem CID118733062
Molecular FormulaC27H27FN6O4
Molecular Weight518.55 g/mol
Exact Mass518.21
IUPAC Name3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccc(OC)cc4)ccc3n2C)c(F)c1
InChIInChI=1S/C27H27FN6O4/c1-33-23-10-4-17(27(37)34(12-11-25(35)36)18-5-7-19(38-2)8-6-18)14-22(23)32-24(33)15-31-21-9-3-16(26(29)30)13-20(21)28/h3-10,13-14,31H,11-12,15H2,1-2H3,(H3,29,30)(H,35,36)
InChIKeyLWEUEDJYLBHXAZ-UHFFFAOYSA-N
XLogP3.74
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.74
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-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid?
The IUPAC name of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid (CID 118733062) is 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid?
The canonical SMILES for 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccc(OC)cc4)ccc3n2C)c(F)c1.
What is the InChIKey of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid?
The InChIKey is LWEUEDJYLBHXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-33-23-10-4-17(27(37)34(12-11-25(35)36)18-5-7-19(38-2)8-6-18)14-22(23)32-24(33)15-31-21-9-3-16(26(29)30)13-20(21)28/h3-10,13-14,31H,11-12,15H2,1-2H3,(H3,29,30)(H,35,36).
What are the key properties of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid?
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid has a molecular weight of 518.55 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-4-methoxyanilino)propanoic acid is sourced from PubChem (CID 118733062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).