6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid

C39H43N5O11 — CID 156534463

About 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid

6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid (PubChem CID 156534463) has the molecular formula C39H43N5O11 and a molecular weight of 757.80 g/mol. Its IUPAC name is 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid
• PubChem CID: 156534463
• Molecular Formula: C39H43N5O11
• Molecular Weight: 757.80 g/mol
• Exact Mass: 757.30
• IUPAC Name: 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid
• SMILES: [H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2c(C(C)OC(=O)C(C)C)cc(C(=O)NCC3CC3)nc2C(=O)O)cc1
• InChI: InChI=1S/C39H43N5O11/c1-6-23-13-29(35(45)42-25-11-9-24(10-12-25)34(40)44-39(50)55-26-17-52-19-53-18-26)28(15-31(23)51-5)32-27(21(4)54-38(49)20(2)3)14-30(43-33(32)37(47)48)36(46)41-16-22-7-8-22/h6,9-15,20-22,26H,1,7-8,16-19H2,2-5H3,(H,41,46)(H,42,45)(H,47,48)(H2,40,44,50)
• InChIKey: FZMVFQRCBPPRCC-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 224.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.80
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid (CID 156534463) is 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid is [H]/N=C(\NC(=O)OC1COCOC1)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2c(C(C)OC(=O)C(C)C)cc(C(=O)NCC3CC3)nc2C(=O)O)cc1.

What is the InChIKey of 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid?

The InChIKey is FZMVFQRCBPPRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O11/c1-6-23-13-29(35(45)42-25-11-9-24(10-12-25)34(40)44-39(50)55-26-17-52-19-53-18-26)28(15-31(23)51-5)32-27(21(4)54-38(49)20(2)3)14-30(43-33(32)37(47)48)36(46)41-16-22-7-8-22/h6,9-15,20-22,26H,1,7-8,16-19H2,2-5H3,(H,41,46)(H,42,45)(H,47,48)(H2,40,44,50).

What are the key properties of 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid?

6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid has a molecular weight of 757.80 g/mol, XLogP of 5.18, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-(1,3-dioxan-5-yloxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-4-[1-(2-methylpropanoyloxy)ethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 156534463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).