propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate

C36H43N7O6S — CID 163244366

About propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate

propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 163244366) has the molecular formula C36H43N7O6S and a molecular weight of 701.85 g/mol. Its IUPAC name is propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate
• PubChem CID: 163244366
• Molecular Formula: C36H43N7O6S
• Molecular Weight: 701.85 g/mol
• Exact Mass: 701.30
• IUPAC Name: propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(N(C)C(=O)OC(C)C)cn1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C36H43N7O6S/c1-22(2)49-35(45)42(8)27-18-37-30(38-19-27)20-43-26(17-36(5,6)7)21-48-31-16-29(32-23(3)11-9-12-24(32)4)39-34(40-31)41-50(46,47)28-14-10-13-25(15-28)33(43)44/h9-16,18-19,22,26H,17,20-21H2,1-8H3,(H,39,40,41)/t26-/m1/s1
• InChIKey: QDHWSOMARKUDPP-AREMUKBSSA-N
• XLogP: 6.17
• TPSA: 156.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.85
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate?

The IUPAC name of propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate (CID 163244366) is propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate.

What is the SMILES notation for propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate?

The canonical SMILES for propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(N(C)C(=O)OC(C)C)cn1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate?

The InChIKey is QDHWSOMARKUDPP-AREMUKBSSA-N. The full InChI is InChI=1S/C36H43N7O6S/c1-22(2)49-35(45)42(8)27-18-37-30(38-19-27)20-43-26(17-36(5,6)7)21-48-31-16-29(32-23(3)11-9-12-24(32)4)39-34(40-31)41-50(46,47)28-14-10-13-25(15-28)33(43)44/h9-16,18-19,22,26H,17,20-21H2,1-8H3,(H,39,40,41)/t26-/m1/s1.

What are the key properties of propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate?

propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 701.85 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[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]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 163244366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).