(11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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

C35H43N5O5S — CID 170401442

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(NC34CC(CO)(C3)C4)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C35H43N5O5S/c1-21(2)11-27-16-45-30-15-29(31-22(3)7-5-8-23(31)4)36-33(37-30)39-46(43,44)28-10-6-9-24(12-28)32(42)40(27)26-13-25(14-26)38-35-17-34(18-35,19-35)20-41/h5-10,12,15,21,25-27,38,41H,11,13-14,16-20H2,1-4H3,(H,36,37,39)/t25?,26?,27-,34?,35?/m1/s1
InChIKeyQMHZKRPECHVSCC-LHMDOHRUSA-N
MW645.83 g/mol
LogP4.85
Rot. Bonds7

About (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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

(11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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 (PubChem CID 170401442) has the molecular formula C35H43N5O5S and a molecular weight of 645.83 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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 Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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
PubChem CID170401442
Molecular FormulaC35H43N5O5S
Molecular Weight645.83 g/mol
Exact Mass645.30
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(NC34CC(CO)(C3)C4)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C35H43N5O5S/c1-21(2)11-27-16-45-30-15-29(31-22(3)7-5-8-23(31)4)36-33(37-30)39-46(43,44)28-10-6-9-24(12-28)32(42)40(27)26-13-25(14-26)38-35-17-34(18-35,19-35)20-41/h5-10,12,15,21,25-27,38,41H,11,13-14,16-20H2,1-4H3,(H,36,37,39)/t25?,26?,27-,34?,35?/m1/s1
InChIKeyQMHZKRPECHVSCC-LHMDOHRUSA-N
XLogP4.85
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.83
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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 (CID 170401442) is (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(NC34CC(CO)(C3)C4)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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?
The InChIKey is QMHZKRPECHVSCC-LHMDOHRUSA-N. The full InChI is InChI=1S/C35H43N5O5S/c1-21(2)11-27-16-45-30-15-29(31-22(3)7-5-8-23(31)4)36-33(37-30)39-46(43,44)28-10-6-9-24(12-28)32(42)40(27)26-13-25(14-26)38-35-17-34(18-35,19-35)20-41/h5-10,12,15,21,25-27,38,41H,11,13-14,16-20H2,1-4H3,(H,36,37,39)/t25?,26?,27-,34?,35?/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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?
(11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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 has a molecular weight of 645.83 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-12-[3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]cyclobutyl]-11-(2-methylpropyl)-2,2-dioxo-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 is sourced from PubChem (CID 170401442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).