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

C₄₀H₄₁N₅O₁₂ — CID 142339630

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

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (PubChem CID 142339630) has the molecular formula C₄₀H₄₁N₅O₁₂ and a molecular weight of 783.79 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 142339630
• Molecular Formula: C₄₀H₄₁N₅O₁₂
• Molecular Weight: 783.79 g/mol
• Exact Mass: 783.28
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
• SMILES: [H]/N=C(\NC(=O)OCc1oc(=O)oc1C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1
• InChI: InChI=1S/C40H41N5O12/c1-7-24-16-29(35(46)43-26-12-10-25(11-13-26)34(41)45-39(50)53-19-32-21(4)54-40(51)57-32)28(17-31(24)52-6)27-14-15-30(36(47)42-18-23-8-9-23)44-33(27)38(49)56-22(5)55-37(48)20(2)3/h7,10-17,20,22-23H,1,8-9,18-19H2,2-6H3,(H,42,47)(H,43,46)(H2,41,45,50)
• InChIKey: PEASGHQVLOILSS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 238.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.79
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (CID 142339630) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OCc1oc(=O)oc1C)c1ccc(NC(=O)c2cc(C=C)c(OC)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-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?

The InChIKey is PEASGHQVLOILSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O12/c1-7-24-16-29(35(46)43-26-12-10-25(11-13-26)34(41)45-39(50)53-19-32-21(4)54-40(51)57-32)28(17-31(24)52-6)27-14-15-30(36(47)42-18-23-8-9-23)44-33(27)38(49)56-22(5)55-37(48)20(2)3/h7,10-17,20,22-23H,1,8-9,18-19H2,2-6H3,(H,42,47)(H,43,46)(H2,41,45,50).

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

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate has a molecular weight of 783.79 g/mol, XLogP of 5.60, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142339630 — identifiers, structure, computed properties (public domain)

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