benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate

C38H41N5O7 — CID 18685430

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate (PubChem CID 18685430) has the molecular formula C38H41N5O7 and a molecular weight of 679.77 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate
• PubChem CID: 18685430
• Molecular Formula: C38H41N5O7
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.30
• IUPAC Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)NC3(C(C)C)COC(C)(C)OC3)cc2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C38H41N5O7/c1-23(2)38(21-49-37(3,4)50-22-38)43-34(44)26-13-16-28(30(19-26)36(46)48-20-24-9-7-6-8-10-24)29-17-18-31(47-5)42-32(29)35(45)41-27-14-11-25(12-15-27)33(39)40/h6-19,23H,20-22H2,1-5H3,(H3,39,40)(H,41,45)(H,43,44)
• InChIKey: OOYMBOUZJAZEBB-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 174.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate?

The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate (CID 18685430) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate.

What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate?

The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)NC3(C(C)C)COC(C)(C)OC3)cc2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate?

The InChIKey is OOYMBOUZJAZEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O7/c1-23(2)38(21-49-37(3,4)50-22-38)43-34(44)26-13-16-28(30(19-26)36(46)48-20-24-9-7-6-8-10-24)29-17-18-31(47-5)42-32(29)35(45)41-27-14-11-25(12-15-27)33(39)40/h6-19,23H,20-22H2,1-5H3,(H3,39,40)(H,41,45)(H,43,44).

What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate?

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate has a molecular weight of 679.77 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate is sourced from PubChem (CID 18685430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).