2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid

C25H24N6O3 — CID 11070493

IUPAC2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C25H24N6O3/c1-30-21-12-9-17(25(34)31(15-23(32)33)19-5-3-2-4-6-19)13-20(21)29-22(30)14-28-18-10-7-16(8-11-18)24(26)27/h2-13,28H,14-15H2,1H3,(H3,26,27)(H,32,33)
InChIKeyXFBPQAYYLYHDNS-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.20
Rot. Bonds8

About 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid

2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid (PubChem CID 11070493) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid
PubChem CID11070493
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C25H24N6O3/c1-30-21-12-9-17(25(34)31(15-23(32)33)19-5-3-2-4-6-19)13-20(21)29-22(30)14-28-18-10-7-16(8-11-18)24(26)27/h2-13,28H,14-15H2,1H3,(H3,26,27)(H,32,33)
InChIKeyXFBPQAYYLYHDNS-UHFFFAOYSA-N
XLogP3.20
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid (CID 11070493) is 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CC(=O)O)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
The InChIKey is XFBPQAYYLYHDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-30-21-12-9-17(25(34)31(15-23(32)33)19-5-3-2-4-6-19)13-20(21)29-22(30)14-28-18-10-7-16(8-11-18)24(26)27/h2-13,28H,14-15H2,1H3,(H3,26,27)(H,32,33).
What are the key properties of 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid is sourced from PubChem (CID 11070493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).