1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

C42H48N4O10 — CID 160813349

About 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (PubChem CID 160813349) has the molecular formula C42H48N4O10 and a molecular weight of 768.86 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 160813349
• Molecular Formula: C42H48N4O10
• Molecular Weight: 768.86 g/mol
• Exact Mass: 768.34
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
• SMILES: [H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
• InChI: InChI=1S/C42H48N4O10/c1-9-29-20-33(35(47)19-27-12-14-30(15-13-27)37(43)46-42(52)56-26(8)54-40(50)23(4)5)32(18-24(29)6)31-16-17-34(38(48)44-21-28-10-11-28)45-36(31)41(51)55-25(7)53-39(49)22(2)3/h9,12-18,20,22-23,25-26,28H,1,10-11,19,21H2,2-8H3,(H,44,48)(H2,43,46,52)
• InChIKey: SEOVNIQKMYANCR-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 200.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.86
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (CID 160813349) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate.

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

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

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

The InChIKey is SEOVNIQKMYANCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O10/c1-9-29-20-33(35(47)19-27-12-14-30(15-13-27)37(43)46-42(52)56-26(8)54-40(50)23(4)5)32(18-24(29)6)31-16-17-34(38(48)44-21-28-10-11-28)45-36(31)41(51)55-25(7)53-39(49)22(2)3/h9,12-18,20,22-23,25-26,28H,1,10-11,19,21H2,2-8H3,(H,44,48)(H2,43,46,52).

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

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate has a molecular weight of 768.86 g/mol, XLogP of 6.56, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 160813349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).