1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate

C41H48N6O10 — CID 142339539

About 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (PubChem CID 142339539) has the molecular formula C41H48N6O10 and a molecular weight of 784.87 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)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-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 142339539
• Molecular Formula: C41H48N6O10
• Molecular Weight: 784.87 g/mol
• Exact Mass: 784.34
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
• SMILES: [H]/N=C(\NC(=O)OCCN1CCOCC1)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/C41H48N6O10/c1-6-27-21-32(37(48)44-29-11-9-28(10-12-29)36(42)46-41(52)55-20-17-47-15-18-54-19-16-47)31(22-34(27)53-5)30-13-14-33(38(49)43-23-26-7-8-26)45-35(30)40(51)57-25(4)56-39(50)24(2)3/h6,9-14,21-22,24-26H,1,7-8,15-20,23H2,2-5H3,(H,43,49)(H,44,48)(H2,42,46,52)
• InChIKey: AKGNJRLBTFRABB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 207.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.87
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
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-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)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-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (CID 142339539) is 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)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-(2-morpholin-4-ylethoxycarbonyl)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-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OCCN1CCOCC1)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-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?

The InChIKey is AKGNJRLBTFRABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O10/c1-6-27-21-32(37(48)44-29-11-9-28(10-12-29)36(42)46-41(52)55-20-17-47-15-18-54-19-16-47)31(22-34(27)53-5)30-13-14-33(38(49)43-23-26-7-8-26)45-35(30)40(51)57-25(4)56-39(50)24(2)3/h6,9-14,21-22,24-26H,1,7-8,15-20,23H2,2-5H3,(H,43,49)(H,44,48)(H2,42,46,52).

What are the key properties of 1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?

1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate has a molecular weight of 784.87 g/mol, XLogP of 4.88, 16 rotatable bonds, 4 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-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).