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

IUPACethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCOCCOc1ccc(C=Cc2ccc(N(C)C(=O)OC(C)(C)C)nc2)cn1
InChIInChI=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
InChIKeyXGHMWFJLHLYAJT-UHFFFAOYSA-N
MW613.73 g/mol
LogP5.53
Rot. Bonds14

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 Nameethyl 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 CID162350711
Molecular FormulaC31H39N3O8S
Molecular Weight613.73 g/mol
Exact Mass613.25
IUPAC Nameethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCOCCOc1ccc(C=Cc2ccc(N(C)C(=O)OC(C)(C)C)nc2)cn1
InChIInChI=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
InChIKeyXGHMWFJLHLYAJT-UHFFFAOYSA-N
XLogP5.53
TPSA126.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).