tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate

C36H47N5O7S — CID 171465323

About tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate (PubChem CID 171465323) has the molecular formula C36H47N5O7S and a molecular weight of 693.87 g/mol. Its IUPAC name is tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 171465323
• Molecular Formula: C36H47N5O7S
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.32
• IUPAC Name: tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CCO1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C36H47N5O7S/c1-23-11-9-12-24(2)31(23)29-18-30-38-33(37-29)39-49(44,45)28-14-10-13-25(17-28)32(42)41(26(22-47-30)19-35(3,4)5)21-27-20-40(15-16-46-27)34(43)48-36(6,7)8/h9-14,17-18,26-27H,15-16,19-22H2,1-8H3,(H,37,38,39)/t26-,27?/m1/s1
• InChIKey: QGGRSIVPXQGFLZ-AVJYQCBHSA-N
• XLogP: 5.84
• TPSA: 140.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate (CID 171465323) is tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC1CN(C(=O)OC(C)(C)C)CCO1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate?

The InChIKey is QGGRSIVPXQGFLZ-AVJYQCBHSA-N. The full InChI is InChI=1S/C36H47N5O7S/c1-23-11-9-12-24(2)31(23)29-18-30-38-33(37-29)39-49(44,45)28-14-10-13-25(17-28)32(42)41(26(22-47-30)19-35(3,4)5)21-27-20-40(15-16-46-27)34(43)48-36(6,7)8/h9-14,17-18,26-27H,15-16,19-22H2,1-8H3,(H,37,38,39)/t26-,27?/m1/s1.

What are the key properties of tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate?

tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate has a molecular weight of 693.87 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 171465323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).