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

C28H29FN6O4 — CID 118733110

IUPAC3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cccc(OC)c4)ccc3n2CC)c(F)c1
InChIInChI=1S/C28H29FN6O4/c1-3-34-24-10-8-18(28(38)35(12-11-26(36)37)19-5-4-6-20(15-19)39-2)14-23(24)33-25(34)16-32-22-9-7-17(27(30)31)13-21(22)29/h4-10,13-15,32H,3,11-12,16H2,1-2H3,(H3,30,31)(H,36,37)
InChIKeyVAVOSXMRECUDQH-UHFFFAOYSA-N
MW532.58 g/mol
LogP4.22
Rot. Bonds11

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

3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid (PubChem CID 118733110) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid
PubChem CID118733110
Molecular FormulaC28H29FN6O4
Molecular Weight532.58 g/mol
Exact Mass532.22
IUPAC Name3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cccc(OC)c4)ccc3n2CC)c(F)c1
InChIInChI=1S/C28H29FN6O4/c1-3-34-24-10-8-18(28(38)35(12-11-26(36)37)19-5-4-6-20(15-19)39-2)14-23(24)33-25(34)16-32-22-9-7-17(27(30)31)13-21(22)29/h4-10,13-15,32H,3,11-12,16H2,1-2H3,(H3,30,31)(H,36,37)
InChIKeyVAVOSXMRECUDQH-UHFFFAOYSA-N
XLogP4.22
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.22
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-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid?
The IUPAC name of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid (CID 118733110) is 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid?
The canonical SMILES for 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cccc(OC)c4)ccc3n2CC)c(F)c1.
What is the InChIKey of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid?
The InChIKey is VAVOSXMRECUDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4/c1-3-34-24-10-8-18(28(38)35(12-11-26(36)37)19-5-4-6-20(15-19)39-2)14-23(24)33-25(34)16-32-22-9-7-17(27(30)31)13-21(22)29/h4-10,13-15,32H,3,11-12,16H2,1-2H3,(H3,30,31)(H,36,37).
What are the key properties of 3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid?
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid has a molecular weight of 532.58 g/mol, XLogP of 4.22, 11 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-ethylbenzimidazole-5-carbonyl]-3-methoxyanilino)propanoic acid is sourced from PubChem (CID 118733110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).