ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate

C43H70N2O12S2 — CID 163418289

About ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate

ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate (PubChem CID 163418289) has the molecular formula C43H70N2O12S2 and a molecular weight of 871.17 g/mol. Its IUPAC name is ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate
• PubChem CID: 163418289
• Molecular Formula: C43H70N2O12S2
• Molecular Weight: 871.17 g/mol
• Exact Mass: 870.44
• IUPAC Name: ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate
• SMILES: C=C(CSCCOC(=O)NC1CC(C)(C)CC(C)(CCC(=O)OCOC(=O)CCC2(C)CC(NC(=O)OCCSCC(=C)C(=O)OCC)CC(C)(C)C2)C1)C(=O)OCC
• InChI: InChI=1S/C43H70N2O12S2/c1-11-52-36(48)30(3)25-58-19-17-54-38(50)44-32-21-40(5,6)27-42(9,23-32)15-13-34(46)56-29-57-35(47)14-16-43(10)24-33(22-41(7,8)28-43)45-39(51)55-18-20-59-26-31(4)37(49)53-12-2/h32-33H,3-4,11-29H2,1-2,5-10H3,(H,44,50)(H,45,51)
• InChIKey: XNGMRSUADKOEIH-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.17
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate?

The IUPAC name of ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate (CID 163418289) is ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate.

What is the SMILES notation for ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate?

The canonical SMILES for ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate is C=C(CSCCOC(=O)NC1CC(C)(C)CC(C)(CCC(=O)OCOC(=O)CCC2(C)CC(NC(=O)OCCSCC(=C)C(=O)OCC)CC(C)(C)C2)C1)C(=O)OCC.

What is the InChIKey of ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate?

The InChIKey is XNGMRSUADKOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O12S2/c1-11-52-36(48)30(3)25-58-19-17-54-38(50)44-32-21-40(5,6)27-42(9,23-32)15-13-34(46)56-29-57-35(47)14-16-43(10)24-33(22-41(7,8)28-43)45-39(51)55-18-20-59-26-31(4)37(49)53-12-2/h32-33H,3-4,11-29H2,1-2,5-10H3,(H,44,50)(H,45,51).

What are the key properties of ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate?

ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate has a molecular weight of 871.17 g/mol, XLogP of 7.92, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate is sourced from PubChem (CID 163418289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).