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-propan-2-ylacetamide

C36H43N7O5S — CID 163244232

IUPACN-[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-propan-2-ylacetamide
SMILESCC(=O)N(c1cnc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)nc1)C(C)C
InChIInChI=1S/C36H43N7O5S/c1-22(2)43(25(5)44)28-18-37-31(38-19-28)20-42-27(17-36(6,7)8)21-48-32-16-30(33-23(3)11-9-12-24(33)4)39-35(40-32)41-49(46,47)29-14-10-13-26(15-29)34(42)45/h9-16,18-19,22,27H,17,20-21H2,1-8H3,(H,39,40,41)/t27-/m1/s1
InChIKeyXPFUQJQLYBDONA-HHHXNRCGSA-N
MW685.85 g/mol
LogP5.95
Rot. Bonds6

About 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-propan-2-ylacetamide

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-propan-2-ylacetamide (PubChem CID 163244232) has the molecular formula C36H43N7O5S and a molecular weight of 685.85 g/mol. Its IUPAC name is 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-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[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-propan-2-ylacetamide
PubChem CID163244232
Molecular FormulaC36H43N7O5S
Molecular Weight685.85 g/mol
Exact Mass685.30
IUPAC NameN-[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-propan-2-ylacetamide
SMILESCC(=O)N(c1cnc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)nc1)C(C)C
InChIInChI=1S/C36H43N7O5S/c1-22(2)43(25(5)44)28-18-37-31(38-19-28)20-42-27(17-36(6,7)8)21-48-32-16-30(33-23(3)11-9-12-24(33)4)39-35(40-32)41-49(46,47)29-14-10-13-26(15-29)34(42)45/h9-16,18-19,22,27H,17,20-21H2,1-8H3,(H,39,40,41)/t27-/m1/s1
InChIKeyXPFUQJQLYBDONA-HHHXNRCGSA-N
XLogP5.95
TPSA147.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-propan-2-ylacetamide?
The IUPAC name of 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-propan-2-ylacetamide (CID 163244232) is 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-propan-2-ylacetamide.
What is the SMILES notation for 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-propan-2-ylacetamide?
The canonical SMILES for 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-propan-2-ylacetamide is CC(=O)N(c1cnc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)nc1)C(C)C.
What is the InChIKey of 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-propan-2-ylacetamide?
The InChIKey is XPFUQJQLYBDONA-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H43N7O5S/c1-22(2)43(25(5)44)28-18-37-31(38-19-28)20-42-27(17-36(6,7)8)21-48-32-16-30(33-23(3)11-9-12-24(33)4)39-35(40-32)41-49(46,47)29-14-10-13-26(15-29)34(42)45/h9-16,18-19,22,27H,17,20-21H2,1-8H3,(H,39,40,41)/t27-/m1/s1.
What are the key properties of 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-propan-2-ylacetamide?
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-propan-2-ylacetamide has a molecular weight of 685.85 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-propan-2-ylacetamide is sourced from PubChem (CID 163244232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).