methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate

C29H29N5O5 — CID 118878592

About methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate

methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate (PubChem CID 118878592) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate
• PubChem CID: 118878592
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)N(C)C3CC3)nc2C(=O)OC)cc1
• InChI: InChI=1S/C29H29N5O5/c1-5-16-14-22(27(35)32-18-8-6-17(7-9-18)26(30)31)21(15-24(16)38-3)20-12-13-23(33-25(20)29(37)39-4)28(36)34(2)19-10-11-19/h5-9,12-15,19H,1,10-11H2,2-4H3,(H3,30,31)(H,32,35)
• InChIKey: AQXCGPMFOWAXDX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 147.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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 methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate (CID 118878592) is methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)N(C)C3CC3)nc2C(=O)OC)cc1.

What is the InChIKey of methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate?

The InChIKey is AQXCGPMFOWAXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-5-16-14-22(27(35)32-18-8-6-17(7-9-18)26(30)31)21(15-24(16)38-3)20-12-13-23(33-25(20)29(37)39-4)28(36)34(2)19-10-11-19/h5-9,12-15,19H,1,10-11H2,2-4H3,(H3,30,31)(H,32,35).

What are the key properties of methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate?

methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 118878592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).