1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate

C43H50N4O12 — CID 159377347

About 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate (PubChem CID 159377347) has the molecular formula C43H50N4O12 and a molecular weight of 814.89 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 159377347
• Molecular Formula: C43H50N4O12
• Molecular Weight: 814.89 g/mol
• Exact Mass: 814.34
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate
• SMILES: C=Cc1cc(C(=O)Cc2ccc(C(N)=NC(=O)OC(C)OC(=O)COCCOC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1C
• InChI: InChI=1S/C43H50N4O12/c1-8-30-21-34(36(48)20-28-11-13-31(14-12-28)39(44)47-43(53)59-26(5)56-37(49)23-55-18-17-54-7)33(19-25(30)4)32-15-16-35(40(50)45-22-29-9-10-29)46-38(32)42(52)58-27(6)57-41(51)24(2)3/h8,11-16,19,21,24,26-27,29H,1,9-10,17-18,20,22-23H2,2-7H3,(H,45,50)(H2,44,47,53)
• InChIKey: GKZJMCZGOZEZTC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 221.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.89
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate (CID 159377347) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)Cc2ccc(C(N)=NC(=O)OC(C)OC(=O)COCCOC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1C.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate?

The InChIKey is GKZJMCZGOZEZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O12/c1-8-30-21-34(36(48)20-28-11-13-31(14-12-28)39(44)47-43(53)59-26(5)56-37(49)23-55-18-17-54-7)33(19-25(30)4)32-15-16-35(40(50)45-22-29-9-10-29)46-38(32)42(52)58-27(6)57-41(51)24(2)3/h8,11-16,19,21,24,26-27,29H,1,9-10,17-18,20,22-23H2,2-7H3,(H,45,50)(H2,44,47,53).

What are the key properties of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate?

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate has a molecular weight of 814.89 g/mol, XLogP of 5.36, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[2-[4-[N'-[1-[2-(2-methoxyethoxy)acetyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-5-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 159377347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).