(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide

C30H37N3O5S2 — CID 170412393

IUPAC(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)CC(C1CS(=O)(=O)C1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C30H37N3O5S2/c1-19-8-6-9-20(2)28(19)26-14-27-32-29(31-26)33-40(36,37)24-11-7-10-21(12-24)13-25(23-17-39(34,35)18-23)22(16-38-27)15-30(3,4)5/h6-12,14,22-23,25H,13,15-18H2,1-5H3,(H,31,32,33)/t22-,25?/m1/s1
InChIKeyJIVWEMGSDFLRQX-UFUCKMQHSA-N
MW583.78 g/mol
LogP5.21
Rot. Bonds3

About (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide

(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide (PubChem CID 170412393) has the molecular formula C30H37N3O5S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide.

Molecular Properties

Compound Name(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
PubChem CID170412393
Molecular FormulaC30H37N3O5S2
Molecular Weight583.78 g/mol
Exact Mass583.22
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)CC(C1CS(=O)(=O)C1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C30H37N3O5S2/c1-19-8-6-9-20(2)28(19)26-14-27-32-29(31-26)33-40(36,37)24-11-7-10-21(12-24)13-25(23-17-39(34,35)18-23)22(16-38-27)15-30(3,4)5/h6-12,14,22-23,25H,13,15-18H2,1-5H3,(H,31,32,33)/t22-,25?/m1/s1
InChIKeyJIVWEMGSDFLRQX-UFUCKMQHSA-N
XLogP5.21
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]cyclobutan-1-ol
CID 170409245
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409236
1-[(3aR,6aS)-5-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 170416509
1-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]spiro[3.3]heptan-2-yl]ethanone
CID 170419374
(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-amine
CID 170411715
methyl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]spiro[3.3]heptane-2-carboxylate
CID 170408034
(11R)-12-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464148
5-[(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]pentanoic acid
CID 169220465
(11R)-12-cyclobutyl-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 hydrogen
CID 163245548
(11R)-12-(3-amino-3-methylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 163245260
(11R)-12-[(6-tert-butyl-2-methyl-3-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171465069
(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170411199

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide (CID 170412393) is (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide.
What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)CC(C1CS(=O)(=O)C1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
The InChIKey is JIVWEMGSDFLRQX-UFUCKMQHSA-N. The full InChI is InChI=1S/C30H37N3O5S2/c1-19-8-6-9-20(2)28(19)26-14-27-32-29(31-26)33-40(36,37)24-11-7-10-21(12-24)13-25(23-17-39(34,35)18-23)22(16-38-27)15-30(3,4)5/h6-12,14,22-23,25H,13,15-18H2,1-5H3,(H,31,32,33)/t22-,25?/m1/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide?
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide has a molecular weight of 583.78 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(1,1-dioxothietan-3-yl)-9-oxa-2λ6-thia-3,5,19-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide is sourced from PubChem (CID 170412393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).