2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate

C40H32N8O2S — CID 140589746

About 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate

2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate (PubChem CID 140589746) has the molecular formula C40H32N8O2S and a molecular weight of 688.82 g/mol. Its IUPAC name is 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate
• PubChem CID: 140589746
• Molecular Formula: C40H32N8O2S
• Molecular Weight: 688.82 g/mol
• Exact Mass: 688.24
• IUPAC Name: 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCCSc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
• InChI: InChI=1S/C40H32N8O2S/c1-4-40(2,3)39(49)50-19-20-51-22-17-18-29-30(21-22)38-47-36-28-16-10-9-15-27(28)34(45-36)43-32-24-12-6-5-11-23(24)31(41-32)42-33-25-13-7-8-14-26(25)35(44-33)46-37(29)48-38/h5-18,21H,4,19-20H2,1-3H3,(H2,41,42,43,44,45,46,47,48)
• InChIKey: IFFLNPLCSFPTTB-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate (CID 140589746) is 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCSc1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.

What is the InChIKey of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate?

The InChIKey is IFFLNPLCSFPTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N8O2S/c1-4-40(2,3)39(49)50-19-20-51-22-17-18-29-30(21-22)38-47-36-28-16-10-9-15-27(28)34(45-36)43-32-24-12-6-5-11-23(24)31(41-32)42-33-25-13-7-8-14-26(25)35(44-33)46-37(29)48-38/h5-18,21H,4,19-20H2,1-3H3,(H2,41,42,43,44,45,46,47,48).

What are the key properties of 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate?

2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate has a molecular weight of 688.82 g/mol, XLogP of 8.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-ylsulfanyl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 140589746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).