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]-N-spiro[3.3]heptan-2-ylacetamide

C35H43N5O5S — CID 171463899

About 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]-N-spiro[3.3]heptan-2-ylacetamide

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]-N-spiro[3.3]heptan-2-ylacetamide (PubChem CID 171463899) has the molecular formula C35H43N5O5S and a molecular weight of 645.83 g/mol. Its IUPAC name is 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]-N-spiro[3.3]heptan-2-ylacetamide.

Molecular Properties

• Compound Name: 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]-N-spiro[3.3]heptan-2-ylacetamide
• PubChem CID: 171463899
• Molecular Formula: C35H43N5O5S
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.30
• IUPAC Name: 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]-N-spiro[3.3]heptan-2-ylacetamide
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC(=O)NC1CC3(CCC3)C1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C35H43N5O5S/c1-22-9-6-10-23(2)31(22)28-16-30-38-33(37-28)39-46(43,44)27-12-7-11-24(15-27)32(42)40(26(21-45-30)19-34(3,4)5)20-29(41)36-25-17-35(18-25)13-8-14-35/h6-7,9-12,15-16,25-26H,8,13-14,17-21H2,1-5H3,(H,36,41)(H,37,38,39)/t26-/m1/s1
• InChIKey: BXDWPCNMFMEYBF-AREMUKBSSA-N
• XLogP: 5.65
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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]-N-spiro[3.3]heptan-2-ylacetamide?

The IUPAC name of 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]-N-spiro[3.3]heptan-2-ylacetamide (CID 171463899) is 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]-N-spiro[3.3]heptan-2-ylacetamide.

What is the SMILES notation for 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]-N-spiro[3.3]heptan-2-ylacetamide?

The canonical SMILES for 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]-N-spiro[3.3]heptan-2-ylacetamide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC(=O)NC1CC3(CCC3)C1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of 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]-N-spiro[3.3]heptan-2-ylacetamide?

The InChIKey is BXDWPCNMFMEYBF-AREMUKBSSA-N. The full InChI is InChI=1S/C35H43N5O5S/c1-22-9-6-10-23(2)31(22)28-16-30-38-33(37-28)39-46(43,44)27-12-7-11-24(15-27)32(42)40(26(21-45-30)19-34(3,4)5)20-29(41)36-25-17-35(18-25)13-8-14-35/h6-7,9-12,15-16,25-26H,8,13-14,17-21H2,1-5H3,(H,36,41)(H,37,38,39)/t26-/m1/s1.

What are the key properties of 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]-N-spiro[3.3]heptan-2-ylacetamide?

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]-N-spiro[3.3]heptan-2-ylacetamide has a molecular weight of 645.83 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-spiro[3.3]heptan-2-ylacetamide is sourced from PubChem (CID 171463899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).