(11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C36H45N5O4S — CID 170423335

IUPAC(11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
SMILESCOc1cnc(CC2c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4CC(C)C)n3)OC[C@H]2CC(C)(C)C)nc1
InChIInChI=1S/C36H45N5O4S/c1-22(2)15-26-13-9-11-23(3)32(26)33-24(4)34-40-35(39-33)41-46(42,43)29-14-10-12-25(16-29)30(27(21-45-34)18-36(5,6)7)17-31-37-19-28(44-8)20-38-31/h9-14,16,19-20,22,27,30H,15,17-18,21H2,1-8H3,(H,39,40,41)/t27-,30?/m1/s1
InChIKeyWOXGZKOXCIEMEJ-NHQUYOMTSA-N
MW643.85 g/mol
LogP7.33
Rot. Bonds7

About (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

(11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170423335) has the molecular formula C36H45N5O4S and a molecular weight of 643.85 g/mol. Its IUPAC name is (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

Compound Name(11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
PubChem CID170423335
Molecular FormulaC36H45N5O4S
Molecular Weight643.85 g/mol
Exact Mass643.32
IUPAC Name(11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
SMILESCOc1cnc(CC2c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4CC(C)C)n3)OC[C@H]2CC(C)(C)C)nc1
InChIInChI=1S/C36H45N5O4S/c1-22(2)15-26-13-9-11-23(3)32(26)33-24(4)34-40-35(39-33)41-46(42,43)29-14-10-12-25(16-29)30(27(21-45-34)18-36(5,6)7)17-31-37-19-28(44-8)20-38-31/h9-14,16,19-20,22,27,30H,15,17-18,21H2,1-8H3,(H,39,40,41)/t27-,30?/m1/s1
InChIKeyWOXGZKOXCIEMEJ-NHQUYOMTSA-N
XLogP7.33
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The IUPAC name of (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170423335) is (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.
What is the SMILES notation for (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The canonical SMILES for (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is COc1cnc(CC2c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4CC(C)C)n3)OC[C@H]2CC(C)(C)C)nc1.
What is the InChIKey of (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The InChIKey is WOXGZKOXCIEMEJ-NHQUYOMTSA-N. The full InChI is InChI=1S/C36H45N5O4S/c1-22(2)15-26-13-9-11-23(3)32(26)33-24(4)34-40-35(39-33)41-46(42,43)29-14-10-12-25(16-29)30(27(21-45-34)18-36(5,6)7)17-31-37-19-28(44-8)20-38-31/h9-14,16,19-20,22,27,30H,15,17-18,21H2,1-8H3,(H,39,40,41)/t27-,30?/m1/s1.
What are the key properties of (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
(11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 643.85 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(2,2-dimethylpropyl)-12-[(5-methoxypyrimidin-2-yl)methyl]-7-methyl-6-[2-methyl-6-(2-methylpropyl)phenyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170423335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).