1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C35H38N4O7 — CID 147498457

About 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 147498457) has the molecular formula C35H38N4O7 and a molecular weight of 626.71 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
• PubChem CID: 147498457
• Molecular Formula: C35H38N4O7
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.27
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
• InChI: InChI=1S/C35H38N4O7/c1-5-23-15-28(30(41)14-21-8-10-24(11-9-21)32(36)37)27(16-25(23)18-40)26-12-13-29(33(42)38-17-22-6-7-22)39-31(26)35(44)46-20(4)45-34(43)19(2)3/h5,8-13,15-16,19-20,22,40H,1,6-7,14,17-18H2,2-4H3,(H3,36,37)(H,38,42)
• InChIKey: FGYGZZCZNNIIJM-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 181.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 147498457) is 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(CO)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

The InChIKey is FGYGZZCZNNIIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O7/c1-5-23-15-28(30(41)14-21-8-10-24(11-9-21)32(36)37)27(16-25(23)18-40)26-12-13-29(33(42)38-17-22-6-7-22)39-31(26)35(44)46-20(4)45-34(43)19(2)3/h5,8-13,15-16,19-20,22,40H,1,6-7,14,17-18H2,2-4H3,(H3,36,37)(H,38,42).

What are the key properties of 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?

1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 626.71 g/mol, XLogP of 4.44, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-(hydroxymethyl)phenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 147498457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).