tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C40H53N5O4S — CID 167016822

About tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 167016822) has the molecular formula C40H53N5O4S and a molecular weight of 699.96 g/mol. Its IUPAC name is tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 167016822
• Molecular Formula: C40H53N5O4S
• Molecular Weight: 699.96 g/mol
• Exact Mass: 699.38
• IUPAC Name: tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CCc1c2nc(nc1-c1c(C)cccc1C)NSc1cccc(c1)C(=O)N(C1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C40H53N5O4S/c1-9-32-34(33-26(4)12-10-13-27(33)5)41-37-42-35(32)48-24-29(20-25(2)3)45(36(46)28-14-11-15-31(21-28)50-43-37)30-22-40(23-30)16-18-44(19-17-40)38(47)49-39(6,7)8/h10-15,21,25,29-30H,9,16-20,22-24H2,1-8H3,(H,41,42,43)/t29-/m1/s1
• InChIKey: PTPHATNXALWDBP-GDLZYMKVSA-N
• XLogP: 8.87
• TPSA: 96.89 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	699.96
LogP ≤ 5	8.87
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-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 167016822) is tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate is CCc1c2nc(nc1-c1c(C)cccc1C)NSc1cccc(c1)C(=O)N(C1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)[C@H](CC(C)C)CO2.

What is the InChIKey of tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is PTPHATNXALWDBP-GDLZYMKVSA-N. The full InChI is InChI=1S/C40H53N5O4S/c1-9-32-34(33-26(4)12-10-13-27(33)5)41-37-42-35(32)48-24-29(20-25(2)3)45(36(46)28-14-11-15-31(21-28)50-43-37)30-22-40(23-30)16-18-44(19-17-40)38(47)49-39(6,7)8/h10-15,21,25,29-30H,9,16-20,22-24H2,1-8H3,(H,41,42,43)/t29-/m1/s1.

What are the key properties of tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 699.96 g/mol, XLogP of 8.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-7-ethyl-11-(2-methylpropyl)-13-oxo-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 167016822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).