2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C27H28N4O5 — CID 20631505

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cccc(OC)c2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C27H28N4O5/c1-15(2)14-30-25(32)17-9-12-19(21(13-17)27(34)35)23-20(5-4-6-22(23)36-3)26(33)31-18-10-7-16(8-11-18)24(28)29/h4-13,15H,14H2,1-3H3,(H3,28,29)(H,30,32)(H,31,33)(H,34,35)
InChIKeyRAOQNJAYQSHGBW-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.98
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 20631505) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID20631505
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cccc(OC)c2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C27H28N4O5/c1-15(2)14-30-25(32)17-9-12-19(21(13-17)27(34)35)23-20(5-4-6-22(23)36-3)26(33)31-18-10-7-16(8-11-18)24(28)29/h4-13,15H,14H2,1-3H3,(H3,28,29)(H,30,32)(H,31,33)(H,34,35)
InChIKeyRAOQNJAYQSHGBW-UHFFFAOYSA-N
XLogP3.98
TPSA154.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336134
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336172
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 10118370
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336140
2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 70154802

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 20631505) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cccc(OC)c2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is RAOQNJAYQSHGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-15(2)14-30-25(32)17-9-12-19(21(13-17)27(34)35)23-20(5-4-6-22(23)36-3)26(33)31-18-10-7-16(8-11-18)24(28)29/h4-13,15H,14H2,1-3H3,(H3,28,29)(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 488.54 g/mol, XLogP of 3.98, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 20631505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).