benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate

C33H33N5O4 — CID 22626574

IUPACbenzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H33N5O4/c1-33(2,3)20-37-30(39)23-11-14-25(27(17-23)32(41)42-19-21-7-5-4-6-8-21)28-18-36-16-15-26(28)31(40)38-24-12-9-22(10-13-24)29(34)35/h4-18H,19-20H2,1-3H3,(H3,34,35)(H,37,39)(H,38,40)
InChIKeyOTBTXEPHAGAOCK-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.42
Rot. Bonds9

About benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate

benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate (PubChem CID 22626574) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namebenzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
PubChem CID22626574
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC Namebenzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C33H33N5O4/c1-33(2,3)20-37-30(39)23-11-14-25(27(17-23)32(41)42-19-21-7-5-4-6-8-21)28-18-36-16-15-26(28)31(40)38-24-12-9-22(10-13-24)29(34)35/h4-18H,19-20H2,1-3H3,(H3,34,35)(H,37,39)(H,38,40)
InChIKeyOTBTXEPHAGAOCK-UHFFFAOYSA-N
XLogP5.42
TPSA147.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.42
H-Bond Donors ≤ 54
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 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
CID 18685330
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
CID 22626536
2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626513
2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 18685287
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626008
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate
CID 22626459
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate
CID 59879887
benzyl 5-[[(3R)-1-amino-4,4-dimethylpentan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoate
CID 59879924
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-5-methylthiophen-3-yl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626015
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoate
CID 22626418

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The IUPAC name of benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate (CID 22626574) is benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate.
What is the SMILES notation for benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The canonical SMILES for benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The InChIKey is OTBTXEPHAGAOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-33(2,3)20-37-30(39)23-11-14-25(27(17-23)32(41)42-19-21-7-5-4-6-8-21)28-18-36-16-15-26(28)31(40)38-24-12-9-22(10-13-24)29(34)35/h4-18H,19-20H2,1-3H3,(H3,34,35)(H,37,39)(H,38,40).
What are the key properties of benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate has a molecular weight of 563.66 g/mol, XLogP of 5.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate is sourced from PubChem (CID 22626574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).