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-methyl-N-(pyridin-2-ylmethyl)acetamide

C35H40N6O5S — CID 171465215

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-methyl-N-(pyridin-2-ylmethyl)acetamide

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-methyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 171465215) has the molecular formula C35H40N6O5S and a molecular weight of 656.81 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-methyl-N-(pyridin-2-ylmethyl)acetamide.

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-methyl-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 171465215
• Molecular Formula: C35H40N6O5S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.28
• 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-methyl-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC(=O)N(C)Cc1ccccn1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C35H40N6O5S/c1-23-11-9-12-24(2)32(23)29-18-30-38-34(37-29)39-47(44,45)28-15-10-13-25(17-28)33(43)41(27(22-46-30)19-35(3,4)5)21-31(42)40(6)20-26-14-7-8-16-36-26/h7-18,27H,19-22H2,1-6H3,(H,37,38,39)/t27-/m1/s1
• InChIKey: NWHAJMIMRORHJZ-HHHXNRCGSA-N
• XLogP: 5.25
• TPSA: 134.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methyl-N-(pyridin-2-ylmethyl)acetamide?

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-methyl-N-(pyridin-2-ylmethyl)acetamide (CID 171465215) 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-methyl-N-(pyridin-2-ylmethyl)acetamide.

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-methyl-N-(pyridin-2-ylmethyl)acetamide?

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-methyl-N-(pyridin-2-ylmethyl)acetamide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CC(=O)N(C)Cc1ccccn1)[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-methyl-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is NWHAJMIMRORHJZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H40N6O5S/c1-23-11-9-12-24(2)32(23)29-18-30-38-34(37-29)39-47(44,45)28-15-10-13-25(17-28)33(43)41(27(22-46-30)19-35(3,4)5)21-31(42)40(6)20-26-14-7-8-16-36-26/h7-18,27H,19-22H2,1-6H3,(H,37,38,39)/t27-/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-methyl-N-(pyridin-2-ylmethyl)acetamide?

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-methyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 656.81 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-methyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 171465215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).