ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate

C31H39N3O8S — CID 162350711

About ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate

ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate (PubChem CID 162350711) has the molecular formula C31H39N3O8S and a molecular weight of 613.73 g/mol. Its IUPAC name is ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate
• PubChem CID: 162350711
• Molecular Formula: C31H39N3O8S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.25
• IUPAC Name: ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate
• SMILES: CCOS(=O)(=O)c1ccc(C)cc1OCCOCCOc1ccc(C=Cc2ccc(N(C)C(=O)OC(C)(C)C)nc2)cn1
• InChI: InChI=1S/C31H39N3O8S/c1-7-41-43(36,37)27-13-8-23(2)20-26(27)39-18-16-38-17-19-40-29-15-12-25(22-33-29)10-9-24-11-14-28(32-21-24)34(6)30(35)42-31(3,4)5/h8-15,20-22H,7,16-19H2,1-6H3
• InChIKey: XGHMWFJLHLYAJT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 126.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate?

The IUPAC name of ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate (CID 162350711) is ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate.

What is the SMILES notation for ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate?

The canonical SMILES for ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OCCOCCOc1ccc(C=Cc2ccc(N(C)C(=O)OC(C)(C)C)nc2)cn1.

What is the InChIKey of ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate?

The InChIKey is XGHMWFJLHLYAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O8S/c1-7-41-43(36,37)27-13-8-23(2)20-26(27)39-18-16-38-17-19-40-29-15-12-25(22-33-29)10-9-24-11-14-28(32-21-24)34(6)30(35)42-31(3,4)5/h8-15,20-22H,7,16-19H2,1-6H3.

What are the key properties of ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate?

ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate has a molecular weight of 613.73 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate is sourced from PubChem (CID 162350711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).