ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

C30H31N5O6 — CID 134479751

About ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 134479751) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
• PubChem CID: 134479751
• Molecular Formula: C30H31N5O6
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.23
• IUPAC Name: ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
• SMILES: C=Cc1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCC)cc1OC
• InChI: InChI=1S/C30H31N5O6/c1-4-18-14-23(28(36)33-20-10-8-19(9-11-20)27(31)35-39)22(15-25(18)40-3)21-12-13-24(29(37)32-16-17-6-7-17)34-26(21)30(38)41-5-2/h4,8-15,17,39H,1,5-7,16H2,2-3H3,(H2,31,35)(H,32,37)(H,33,36)
• InChIKey: SPWIXDBEIMMNFX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 165.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 134479751) is ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)Nc2ccc(/C(N)=N/O)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCC)cc1OC.

What is the InChIKey of ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?

The InChIKey is SPWIXDBEIMMNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-4-18-14-23(28(36)33-20-10-8-19(9-11-20)27(31)35-39)22(15-25(18)40-3)21-12-13-24(29(37)32-16-17-6-7-17)34-26(21)30(38)41-5-2/h4,8-15,17,39H,1,5-7,16H2,2-3H3,(H2,31,35)(H,32,37)(H,33,36).

What are the key properties of ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?

ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 557.61 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 134479751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).