methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate

C47H66F4N2O11S — CID 123461189

IUPACmethyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(SCCCC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3)N(CCCC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C47H66F4N2O11S/c1-24-12-14-30-26(3)34(57-42-46(30)28(24)16-18-44(5,59-42)61-63-46)10-8-20-53(39-37(50)32(48)22-33(49)38(39)51)41(40(55)52-23-36(54)56-7)65-21-9-11-35-27(4)31-15-13-25(2)29-17-19-45(6)60-43(58-35)47(29,31)64-62-45/h22,24-31,34-35,41-43H,8-21,23H2,1-7H3,(H,52,55)
InChIKeyCISMZDXEUSIIKT-UHFFFAOYSA-N
MW943.11 g/mol
LogP8.46
Rot. Bonds14

About methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate

methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate (PubChem CID 123461189) has the molecular formula C47H66F4N2O11S and a molecular weight of 943.11 g/mol. Its IUPAC name is methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate
PubChem CID123461189
Molecular FormulaC47H66F4N2O11S
Molecular Weight943.11 g/mol
Exact Mass942.43
IUPAC Namemethyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(SCCCC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3)N(CCCC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C47H66F4N2O11S/c1-24-12-14-30-26(3)34(57-42-46(30)28(24)16-18-44(5,59-42)61-63-46)10-8-20-53(39-37(50)32(48)22-33(49)38(39)51)41(40(55)52-23-36(54)56-7)65-21-9-11-35-27(4)31-15-13-25(2)29-17-19-45(6)60-43(58-35)47(29,31)64-62-45/h22,24-31,34-35,41-43H,8-21,23H2,1-7H3,(H,52,55)
InChIKeyCISMZDXEUSIIKT-UHFFFAOYSA-N
XLogP8.46
TPSA132.48 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.11
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate (CID 123461189) is methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate is COC(=O)CNC(=O)C(SCCCC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3)N(CCCC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate?
The InChIKey is CISMZDXEUSIIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66F4N2O11S/c1-24-12-14-30-26(3)34(57-42-46(30)28(24)16-18-44(5,59-42)61-63-46)10-8-20-53(39-37(50)32(48)22-33(49)38(39)51)41(40(55)52-23-36(54)56-7)65-21-9-11-35-27(4)31-15-13-25(2)29-17-19-45(6)60-43(58-35)47(29,31)64-62-45/h22,24-31,34-35,41-43H,8-21,23H2,1-7H3,(H,52,55).
What are the key properties of methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate?
methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate has a molecular weight of 943.11 g/mol, XLogP of 8.46, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2,3,5,6-tetrafluoro-N-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propyl]anilino]-2-[3-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)propylsulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 123461189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).