benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate

C34H34FN5O4 — CID 22626164

IUPACbenzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C34H34FN5O4/c1-20-10-13-25(29(39-20)32(42)40-23-12-15-26(30(36)37)28(35)17-23)24-14-11-22(31(41)38-19-34(2,3)4)16-27(24)33(43)44-18-21-8-6-5-7-9-21/h5-17H,18-19H2,1-4H3,(H3,36,37)(H,38,41)(H,40,42)
InChIKeyUECBZZLZJRRHKN-UHFFFAOYSA-N
MW595.68 g/mol
LogP5.87
Rot. Bonds9

About benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate

benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate (PubChem CID 22626164) has the molecular formula C34H34FN5O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
PubChem CID22626164
Molecular FormulaC34H34FN5O4
Molecular Weight595.68 g/mol
Exact Mass595.26
IUPAC Namebenzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C34H34FN5O4/c1-20-10-13-25(29(39-20)32(42)40-23-12-15-26(30(36)37)28(35)17-23)24-14-11-22(31(41)38-19-34(2,3)4)16-27(24)33(43)44-18-21-8-6-5-7-9-21/h5-17H,18-19H2,1-4H3,(H3,36,37)(H,38,41)(H,40,42)
InChIKeyUECBZZLZJRRHKN-UHFFFAOYSA-N
XLogP5.87
TPSA147.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate (CID 22626164) is benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
The InChIKey is UECBZZLZJRRHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O4/c1-20-10-13-25(29(39-20)32(42)40-23-12-15-26(30(36)37)28(35)17-23)24-14-11-22(31(41)38-19-34(2,3)4)16-27(24)33(43)44-18-21-8-6-5-7-9-21/h5-17H,18-19H2,1-4H3,(H3,36,37)(H,38,41)(H,40,42).
What are the key properties of benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate?
benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate has a molecular weight of 595.68 g/mol, XLogP of 5.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate is sourced from PubChem (CID 22626164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).