2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid

C30H25N5O4 — CID 22626370

IUPAC2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc3c(cc2-c2ccccc2C(=O)O)ncn3COCc2ccccc2)cc1
InChIInChI=1S/C30H25N5O4/c31-28(32)20-10-12-21(13-11-20)34-29(36)25-15-27-26(14-24(25)22-8-4-5-9-23(22)30(37)38)33-17-35(27)18-39-16-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H3,31,32)(H,34,36)(H,37,38)
InChIKeyUYIGWSRHHVPZKI-UHFFFAOYSA-N
MW519.56 g/mol
LogP5.11
Rot. Bonds9

About 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid

2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid (PubChem CID 22626370) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid
PubChem CID22626370
Molecular FormulaC30H25N5O4
Molecular Weight519.56 g/mol
Exact Mass519.19
IUPAC Name2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc3c(cc2-c2ccccc2C(=O)O)ncn3COCc2ccccc2)cc1
InChIInChI=1S/C30H25N5O4/c31-28(32)20-10-12-21(13-11-20)34-29(36)25-15-27-26(14-24(25)22-8-4-5-9-23(22)30(37)38)33-17-35(27)18-39-16-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H3,31,32)(H,34,36)(H,37,38)
InChIKeyUYIGWSRHHVPZKI-UHFFFAOYSA-N
XLogP5.11
TPSA143.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.11
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'}

Analyze 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
CID 22626543
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
CID 22626536
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-8-(2-methoxyethoxy)naphthalene-2-carboxylate
CID 22626001
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid?
The IUPAC name of 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid (CID 22626370) is 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc3c(cc2-c2ccccc2C(=O)O)ncn3COCc2ccccc2)cc1.
What is the InChIKey of 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid?
The InChIKey is UYIGWSRHHVPZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4/c31-28(32)20-10-12-21(13-11-20)34-29(36)25-15-27-26(14-24(25)22-8-4-5-9-23(22)30(37)38)33-17-35(27)18-39-16-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H3,31,32)(H,34,36)(H,37,38).
What are the key properties of 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid?
2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid has a molecular weight of 519.56 g/mol, XLogP of 5.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 22626370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).