2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid

C27H26N4O6 — CID 22336134

IUPAC2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)OCO3)cc1
InChIInChI=1S/C27H26N4O6/c1-14(2)12-30-25(32)16-5-8-18(20(11-16)27(34)35)22-19(9-10-21-23(22)37-13-36-21)26(33)31-17-6-3-15(4-7-17)24(28)29/h3-11,14H,12-13H2,1-2H3,(H3,28,29)(H,30,32)(H,31,33)(H,34,35)
InChIKeyYEMZWASNCAWAMT-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.70
Rot. Bonds8

About 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336134) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336134
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)OCO3)cc1
InChIInChI=1S/C27H26N4O6/c1-14(2)12-30-25(32)16-5-8-18(20(11-16)27(34)35)22-19(9-10-21-23(22)37-13-36-21)26(33)31-17-6-3-15(4-7-17)24(28)29/h3-11,14H,12-13H2,1-2H3,(H3,28,29)(H,30,32)(H,31,33)(H,34,35)
InChIKeyYEMZWASNCAWAMT-UHFFFAOYSA-N
XLogP3.70
TPSA163.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.70
H-Bond Donors ≤ 55
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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Related Compounds

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631505
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336172
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
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 10118370
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 70154802
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 18685280
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336134) is 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)OCO3)cc1.
What is the InChIKey of 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is YEMZWASNCAWAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-14(2)12-30-25(32)16-5-8-18(20(11-16)27(34)35)22-19(9-10-21-23(22)37-13-36-21)26(33)31-17-6-3-15(4-7-17)24(28)29/h3-11,14H,12-13H2,1-2H3,(H3,28,29)(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 502.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).