1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

C41H42N4O11 — CID 159183326

About 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (PubChem CID 159183326) has the molecular formula C41H42N4O11 and a molecular weight of 766.80 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 159183326
• Molecular Formula: C41H42N4O11
• Molecular Weight: 766.80 g/mol
• Exact Mass: 766.29
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate
• SMILES: [H]/N=C(\NC(=O)OCc1oc(=O)oc1C)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/C41H42N4O11/c1-7-27-18-31(33(46)17-25-10-12-28(13-11-25)36(42)45-40(50)52-20-34-23(5)53-41(51)56-34)30(16-22(27)4)29-14-15-32(37(47)43-19-26-8-9-26)44-35(29)39(49)55-24(6)54-38(48)21(2)3/h7,10-16,18,21,24,26H,1,8-9,17,19-20H2,2-6H3,(H,43,47)(H2,42,45,50)
• InChIKey: KNEFKSFKCUVTMK-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 217.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.80
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate (CID 159183326) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OCc1oc(=O)oc1C)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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate?

The InChIKey is KNEFKSFKCUVTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O11/c1-7-27-18-31(33(46)17-25-10-12-28(13-11-25)36(42)45-40(50)52-20-34-23(5)53-41(51)56-34)30(16-22(27)4)29-14-15-32(37(47)43-19-26-8-9-26)44-35(29)39(49)55-24(6)54-38(48)21(2)3/h7,10-16,18,21,24,26H,1,8-9,17,19-20H2,2-6H3,(H,43,47)(H2,42,45,50).

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

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methyl-2-[2-[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate has a molecular weight of 766.80 g/mol, XLogP of 6.07, 15 rotatable bonds, 3 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-5-methyl-2-[2-[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]acetyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 159183326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).