benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

C33H32N4O4 — CID 22626171

IUPACbenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H32N4O4/c1-21(2)19-36-31(38)24-14-17-27(29(18-24)33(40)41-20-22-8-4-3-5-9-22)26-10-6-7-11-28(26)32(39)37-25-15-12-23(13-16-25)30(34)35/h3-18,21H,19-20H2,1-2H3,(H3,34,35)(H,36,38)(H,37,39)
InChIKeyUTAPTXYZUQZYKS-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.63
Rot. Bonds10

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (PubChem CID 22626171) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
PubChem CID22626171
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H32N4O4/c1-21(2)19-36-31(38)24-14-17-27(29(18-24)33(40)41-20-22-8-4-3-5-9-22)26-10-6-7-11-28(26)32(39)37-25-15-12-23(13-16-25)30(34)35/h3-18,21H,19-20H2,1-2H3,(H3,34,35)(H,36,38)(H,37,39)
InChIKeyUTAPTXYZUQZYKS-UHFFFAOYSA-N
XLogP5.63
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.63
H-Bond Donors ≤ 54
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

ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 22626574
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
CID 22626536
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
CID 22626543
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]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631505
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate
CID 59879887
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (CID 22626171) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The InChIKey is UTAPTXYZUQZYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-21(2)19-36-31(38)24-14-17-27(29(18-24)33(40)41-20-22-8-4-3-5-9-22)26-10-6-7-11-28(26)32(39)37-25-15-12-23(13-16-25)30(34)35/h3-18,21H,19-20H2,1-2H3,(H3,34,35)(H,36,38)(H,37,39).
What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 548.64 g/mol, XLogP of 5.63, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 22626171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).