(11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen

C34H40N6O5S — CID 163244626

IUPAC(11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC(C)C)cn1)[C@H](CC1CCC1)CO2.[H][H]
InChIInChI=1S/C34H38N6O5S.H2/c1-21(2)45-27-17-35-30(36-18-27)19-40-26(14-24-10-6-11-24)20-44-31-16-29(32-22(3)8-5-9-23(32)4)37-34(38-31)39-46(42,43)28-13-7-12-25(15-28)33(40)41;/h5,7-9,12-13,15-18,21,24,26H,6,10-11,14,19-20H2,1-4H3,(H,37,38,39);1H/t26-;/m1./s1
InChIKeyLTUQILORCGFPFN-UFTMZEDQSA-N
MW644.80 g/mol
LogP5.98
Rot. Bonds7

About (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen

(11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen (PubChem CID 163244626) has the molecular formula C34H40N6O5S and a molecular weight of 644.80 g/mol. Its IUPAC name is (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen.

Molecular Properties

Compound Name(11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen
PubChem CID163244626
Molecular FormulaC34H40N6O5S
Molecular Weight644.80 g/mol
Exact Mass644.28
IUPAC Name(11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC(C)C)cn1)[C@H](CC1CCC1)CO2.[H][H]
InChIInChI=1S/C34H38N6O5S.H2/c1-21(2)45-27-17-35-30(36-18-27)19-40-26(14-24-10-6-11-24)20-44-31-16-29(32-22(3)8-5-9-23(32)4)37-34(38-31)39-46(42,43)28-13-7-12-25(15-28)33(40)41;/h5,7-9,12-13,15-18,21,24,26H,6,10-11,14,19-20H2,1-4H3,(H,37,38,39);1H/t26-;/m1./s1
InChIKeyLTUQILORCGFPFN-UFTMZEDQSA-N
XLogP5.98
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen?
The IUPAC name of (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen (CID 163244626) is (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen.
What is the SMILES notation for (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen?
The canonical SMILES for (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1ncc(OC(C)C)cn1)[C@H](CC1CCC1)CO2.[H][H].
What is the InChIKey of (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen?
The InChIKey is LTUQILORCGFPFN-UFTMZEDQSA-N. The full InChI is InChI=1S/C34H38N6O5S.H2/c1-21(2)45-27-17-35-30(36-18-27)19-40-26(14-24-10-6-11-24)20-44-31-16-29(32-22(3)8-5-9-23(32)4)37-34(38-31)39-46(42,43)28-13-7-12-25(15-28)33(40)41;/h5,7-9,12-13,15-18,21,24,26H,6,10-11,14,19-20H2,1-4H3,(H,37,38,39);1H/t26-;/m1./s1.
What are the key properties of (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen?
(11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen has a molecular weight of 644.80 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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-13-one;molecular hydrogen is sourced from PubChem (CID 163244626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).