tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane

C41H59N5O3S — CID 163243117

About tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane

tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane (PubChem CID 163243117) has the molecular formula C41H59N5O3S and a molecular weight of 702.02 g/mol. Its IUPAC name is tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane
• PubChem CID: 163243117
• Molecular Formula: C41H59N5O3S
• Molecular Weight: 702.02 g/mol
• Exact Mass: 701.43
• IUPAC Name: tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane
• SMILES: CC.CCc1c2nc(nc1-c1c(C)cccc1C)NSc1cccc(c1)N(C1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)C(CC(C)C)CO2
• InChI: InChI=1S/C39H53N5O3S.C2H6/c1-9-32-34(33-26(4)12-10-13-27(33)5)40-36-41-35(32)46-24-29(20-25(2)3)44(28-14-11-15-31(21-28)48-42-36)30-22-39(23-30)16-18-43(19-17-39)37(45)47-38(6,7)8;1-2/h10-15,21,25,29-30H,9,16-20,22-24H2,1-8H3,(H,40,41,42);1-2H3
• InChIKey: BXSDMRDOENXKBZ-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.02
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane?

The IUPAC name of tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane (CID 163243117) is tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane.

What is the SMILES notation for tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane?

The canonical SMILES for tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane is CC.CCc1c2nc(nc1-c1c(C)cccc1C)NSc1cccc(c1)N(C1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)C(CC(C)C)CO2.

What is the InChIKey of tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane?

The InChIKey is BXSDMRDOENXKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O3S.C2H6/c1-9-32-34(33-26(4)12-10-13-27(33)5)40-36-41-35(32)46-24-29(20-25(2)3)44(28-14-11-15-31(21-28)48-42-36)30-22-39(23-30)16-18-43(19-17-39)37(45)47-38(6,7)8;1-2/h10-15,21,25,29-30H,9,16-20,22-24H2,1-8H3,(H,40,41,42);1-2H3.

What are the key properties of tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane?

tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane has a molecular weight of 702.02 g/mol, XLogP of 10.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane is sourced from PubChem (CID 163243117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).