2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid

C34H34N4O4 — CID 22626513

IUPAC2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)(C)C)c(Cc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C34H34N4O4/c1-34(2,3)20-37-31(39)27-18-17-25(29(33(41)42)28(27)19-21-9-5-4-6-10-21)24-11-7-8-12-26(24)32(40)38-23-15-13-22(14-16-23)30(35)36/h4-18H,19-20H2,1-3H3,(H3,35,36)(H,37,39)(H,38,40)(H,41,42)
InChIKeyJICOOYFHKCSHAJ-UHFFFAOYSA-N
MW562.67 g/mol
LogP5.95
Rot. Bonds9

About 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid

2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid (PubChem CID 22626513) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid
PubChem CID22626513
Molecular FormulaC34H34N4O4
Molecular Weight562.67 g/mol
Exact Mass562.26
IUPAC Name2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)(C)C)c(Cc3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C34H34N4O4/c1-34(2,3)20-37-31(39)27-18-17-25(29(33(41)42)28(27)19-21-9-5-4-6-10-21)24-11-7-8-12-26(24)32(40)38-23-15-13-22(14-16-23)30(35)36/h4-18H,19-20H2,1-3H3,(H3,35,36)(H,37,39)(H,38,40)(H,41,42)
InChIKeyJICOOYFHKCSHAJ-UHFFFAOYSA-N
XLogP5.95
TPSA145.37 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 22626574
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate
CID 22626459
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626008
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626015
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid (CID 22626513) is 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)(C)C)c(Cc3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid?
The InChIKey is JICOOYFHKCSHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-34(2,3)20-37-31(39)27-18-17-25(29(33(41)42)28(27)19-21-9-5-4-6-10-21)24-11-7-8-12-26(24)32(40)38-23-15-13-22(14-16-23)30(35)36/h4-18H,19-20H2,1-3H3,(H3,35,36)(H,37,39)(H,38,40)(H,41,42).
What are the key properties of 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid?
2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid has a molecular weight of 562.67 g/mol, XLogP of 5.95, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22626513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).