methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate

C37H59N5O10S — CID 155283802

About methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate

methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate (PubChem CID 155283802) has the molecular formula C37H59N5O10S and a molecular weight of 765.97 g/mol. Its IUPAC name is methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate
• PubChem CID: 155283802
• Molecular Formula: C37H59N5O10S
• Molecular Weight: 765.97 g/mol
• Exact Mass: 765.40
• IUPAC Name: methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate
• SMILES: COCCN(CCOCCOCCN(CCOCCCSCCNC(=O)OC(C)(C)C)Cc1cccc(C(=O)OC)n1)Cc1cccc(C(=O)OC)n1
• InChI: InChI=1S/C37H59N5O10S/c1-37(2,3)52-36(45)38-14-27-53-26-9-19-49-21-16-42(29-31-11-8-13-33(40-31)35(44)48-6)18-23-51-25-24-50-22-17-41(15-20-46-4)28-30-10-7-12-32(39-30)34(43)47-5/h7-8,10-13H,9,14-29H2,1-6H3,(H,38,45)
• InChIKey: CDIUNQBIGNNZAE-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 160.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.97
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate (CID 155283802) is methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate is COCCN(CCOCCOCCN(CCOCCCSCCNC(=O)OC(C)(C)C)Cc1cccc(C(=O)OC)n1)Cc1cccc(C(=O)OC)n1.

What is the InChIKey of methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate?

The InChIKey is CDIUNQBIGNNZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N5O10S/c1-37(2,3)52-36(45)38-14-27-53-26-9-19-49-21-16-42(29-31-11-8-13-33(40-31)35(44)48-6)18-23-51-25-24-50-22-17-41(15-20-46-4)28-30-10-7-12-32(39-30)34(43)47-5/h7-8,10-13H,9,14-29H2,1-6H3,(H,38,45).

What are the key properties of methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate?

methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate has a molecular weight of 765.97 g/mol, XLogP of 3.70, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methyl-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propoxy]ethyl]amino]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155283802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).