methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate

C40H55N5O11S2 — CID 170070499

About methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate

methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 170070499) has the molecular formula C40H55N5O11S2 and a molecular weight of 846.04 g/mol. Its IUPAC name is methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate
• PubChem CID: 170070499
• Molecular Formula: C40H55N5O11S2
• Molecular Weight: 846.04 g/mol
• Exact Mass: 845.33
• IUPAC Name: methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN(CCO)CCOCC(CSCCOCCOCCOc2ccc(N=C=S)cc2)OCCN(CCO)Cc2cccc(C(=O)OC)n2)n1
• InChI: InChI=1S/C40H55N5O11S2/c1-50-39(48)37-7-3-5-33(42-37)27-44(13-17-46)15-19-54-29-36(55-20-16-45(14-18-47)28-34-6-4-8-38(43-34)40(49)51-2)30-58-26-25-53-22-21-52-23-24-56-35-11-9-32(10-12-35)41-31-57/h3-12,36,46-47H,13-30H2,1-2H3
• InChIKey: YBWFRLFMTQKRHD-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 183.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.04
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate (CID 170070499) is methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(CCO)CCOCC(CSCCOCCOCCOc2ccc(N=C=S)cc2)OCCN(CCO)Cc2cccc(C(=O)OC)n2)n1.

What is the InChIKey of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate?

The InChIKey is YBWFRLFMTQKRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O11S2/c1-50-39(48)37-7-3-5-33(42-37)27-44(13-17-46)15-19-54-29-36(55-20-16-45(14-18-47)28-34-6-4-8-38(43-34)40(49)51-2)30-58-26-25-53-22-21-52-23-24-56-35-11-9-32(10-12-35)41-31-57/h3-12,36,46-47H,13-30H2,1-2H3.

What are the key properties of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate?

methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 846.04 g/mol, XLogP of 3.32, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 170070499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).