dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate

C36H29N3O5 — CID 22626208

IUPACdibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cccc(C(=O)OCc3ccccc3)c2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H29N3O5/c37-33(38)26-18-20-27(21-19-26)39-34(40)30-15-8-7-14-28(30)29-16-9-17-31(35(41)43-22-24-10-3-1-4-11-24)32(29)36(42)44-23-25-12-5-2-6-13-25/h1-21H,22-23H2,(H3,37,38)(H,39,40)
InChIKeyFFOXJGGSCIDBRK-UHFFFAOYSA-N
MW583.64 g/mol
LogP6.60
Rot. Bonds10

About dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate

dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate (PubChem CID 22626208) has the molecular formula C36H29N3O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
PubChem CID22626208
Molecular FormulaC36H29N3O5
Molecular Weight583.64 g/mol
Exact Mass583.21
IUPAC Namedibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cccc(C(=O)OCc3ccccc3)c2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H29N3O5/c37-33(38)26-18-20-27(21-19-26)39-34(40)30-15-8-7-14-28(30)29-16-9-17-31(35(41)43-22-24-10-3-1-4-11-24)32(29)36(42)44-23-25-12-5-2-6-13-25/h1-21H,22-23H2,(H3,37,38)(H,39,40)
InChIKeyFFOXJGGSCIDBRK-UHFFFAOYSA-N
XLogP6.60
TPSA131.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 56.60
H-Bond Donors ≤ 53
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

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
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 22626574
benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
CID 18685330
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-(phenylmethoxymethyl)benzimidazol-5-yl]benzoic acid
CID 22626370

Frequently Asked Questions

What is the IUPAC name of dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate?
The IUPAC name of dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate (CID 22626208) is dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2cccc(C(=O)OCc3ccccc3)c2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate?
The InChIKey is FFOXJGGSCIDBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O5/c37-33(38)26-18-20-27(21-19-26)39-34(40)30-15-8-7-14-28(30)29-16-9-17-31(35(41)43-22-24-10-3-1-4-11-24)32(29)36(42)44-23-25-12-5-2-6-13-25/h1-21H,22-23H2,(H3,37,38)(H,39,40).
What are the key properties of dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate?
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate has a molecular weight of 583.64 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 22626208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).