methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate

C42H48N6O14 — CID 135210575

About methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate

methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate (PubChem CID 135210575) has the molecular formula C42H48N6O14 and a molecular weight of 860.87 g/mol. Its IUPAC name is methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate
• PubChem CID: 135210575
• Molecular Formula: C42H48N6O14
• Molecular Weight: 860.87 g/mol
• Exact Mass: 860.32
• IUPAC Name: methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(C(=O)NCC(NC(=O)c2ccc(C(=O)OC)c(=O)n2OCc2ccccc2)C(=O)NCCOCCNC(=O)OC(C)(C)C)n(OCc2ccccc2)c1=O
• InChI: InChI=1S/C42H48N6O14/c1-42(2,3)62-41(56)44-21-23-59-22-20-43-34(49)31(46-36(51)33-19-17-30(40(55)58-5)38(53)48(33)61-26-28-14-10-7-11-15-28)24-45-35(50)32-18-16-29(39(54)57-4)37(52)47(32)60-25-27-12-8-6-9-13-27/h6-19,31H,20-26H2,1-5H3,(H,43,49)(H,44,56)(H,45,50)(H,46,51)
• InChIKey: DLRKZBJFEHWIPO-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 249.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.87
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate?

The IUPAC name of methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate (CID 135210575) is methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate?

The canonical SMILES for methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NCC(NC(=O)c2ccc(C(=O)OC)c(=O)n2OCc2ccccc2)C(=O)NCCOCCNC(=O)OC(C)(C)C)n(OCc2ccccc2)c1=O.

What is the InChIKey of methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate?

The InChIKey is DLRKZBJFEHWIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O14/c1-42(2,3)62-41(56)44-21-23-59-22-20-43-34(49)31(46-36(51)33-19-17-30(40(55)58-5)38(53)48(33)61-26-28-14-10-7-11-15-28)24-45-35(50)32-18-16-29(39(54)57-4)37(52)47(32)60-25-27-12-8-6-9-13-27/h6-19,31H,20-26H2,1-5H3,(H,43,49)(H,44,56)(H,45,50)(H,46,51).

What are the key properties of methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate?

methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate has a molecular weight of 860.87 g/mol, XLogP of 1.03, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-[(5-methoxycarbonyl-6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-2-oxo-1-phenylmethoxypyridine-3-carboxylate is sourced from PubChem (CID 135210575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).