benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate

C33H33N5O5 — CID 18685330

About benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate

benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate (PubChem CID 18685330) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
• PubChem CID: 18685330
• Molecular Formula: C33H33N5O5
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.25
• IUPAC Name: benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)N[C@H](CO)C(C)C)cc2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C33H33N5O5/c1-20(2)29(18-39)38-31(40)23-10-13-25(27(16-23)33(42)43-19-21-6-4-3-5-7-21)28-17-36-15-14-26(28)32(41)37-24-11-8-22(9-12-24)30(34)35/h3-17,20,29,39H,18-19H2,1-2H3,(H3,34,35)(H,37,41)(H,38,40)/t29-/m1/s1
• InChIKey: ZJQUJHAXLWKDGV-GDLZYMKVSA-N
• XLogP: 4.39
• TPSA: 167.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate?

The IUPAC name of benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate (CID 18685330) is benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate.

What is the SMILES notation for benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate?

The canonical SMILES for benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)N[C@H](CO)C(C)C)cc2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate?

The InChIKey is ZJQUJHAXLWKDGV-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H33N5O5/c1-20(2)29(18-39)38-31(40)23-10-13-25(27(16-23)33(42)43-19-21-6-4-3-5-7-21)28-17-36-15-14-26(28)32(41)37-24-11-8-22(9-12-24)30(34)35/h3-17,20,29,39H,18-19H2,1-2H3,(H3,34,35)(H,37,41)(H,38,40)/t29-/m1/s1.

What are the key properties of benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate?

benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate has a molecular weight of 579.66 g/mol, XLogP of 4.39, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 18685330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).