methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate

C36H47N5O6S — CID 170422533

IUPACmethyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate
SMILESCOC(=O)NC1CC(C)(CC(C)N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)C1
InChIInChI=1S/C36H47N5O6S/c1-21(2)15-28-20-47-32-25(6)31(30-22(3)11-9-12-23(30)4)38-34(39-32)40-48(44,45)29-14-10-13-26(16-29)33(42)41(28)24(5)17-36(7)18-27(19-36)37-35(43)46-8/h9-14,16,21,24,27-28H,15,17-20H2,1-8H3,(H,37,43)(H,38,39,40)/t24?,27?,28-,36?/m1/s1
InChIKeyZIWBGIGXIMAOEJ-MUVUYKKJSA-N
MW677.87 g/mol
LogP6.42
Rot. Bonds7

About methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate

methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate (PubChem CID 170422533) has the molecular formula C36H47N5O6S and a molecular weight of 677.87 g/mol. Its IUPAC name is methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate
PubChem CID170422533
Molecular FormulaC36H47N5O6S
Molecular Weight677.87 g/mol
Exact Mass677.32
IUPAC Namemethyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate
SMILESCOC(=O)NC1CC(C)(CC(C)N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)C1
InChIInChI=1S/C36H47N5O6S/c1-21(2)15-28-20-47-32-25(6)31(30-22(3)11-9-12-23(30)4)38-34(39-32)40-48(44,45)29-14-10-13-26(16-29)33(42)41(28)24(5)17-36(7)18-27(19-36)37-35(43)46-8/h9-14,16,21,24,27-28H,15,17-20H2,1-8H3,(H,37,43)(H,38,39,40)/t24?,27?,28-,36?/m1/s1
InChIKeyZIWBGIGXIMAOEJ-MUVUYKKJSA-N
XLogP6.42
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate 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

(11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-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 170418021
propan-2-yl N-[2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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]spiro[3.3]heptan-6-yl]carbamate
CID 163243290
(11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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 163243234
tert-butyl N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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]cyclohexyl]carbamate
CID 170422513
tert-butyl N-[2-[6-(2,6-dimethylphenyl)-7-methyl-2,2,14-trioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-13-yl]spiro[3.3]heptan-6-yl]carbamate
CID 170417232
(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-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 170418047
(11R)-6-(2,6-dimethylphenyl)-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-fluoro-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 170418033
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-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 170419861
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-7-methyl-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 170417320
(11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-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 170417458
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-methyl-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 170422505
ethyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]acetate
CID 167012416

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate?
The IUPAC name of methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate (CID 170422533) is methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate.
What is the SMILES notation for methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate?
The canonical SMILES for methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate is COC(=O)NC1CC(C)(CC(C)N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(c(C)c(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)C1.
What is the InChIKey of methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate?
The InChIKey is ZIWBGIGXIMAOEJ-MUVUYKKJSA-N. The full InChI is InChI=1S/C36H47N5O6S/c1-21(2)15-28-20-47-32-25(6)31(30-22(3)11-9-12-23(30)4)38-34(39-32)40-48(44,45)29-14-10-13-26(16-29)33(42)41(28)24(5)17-36(7)18-27(19-36)37-35(43)46-8/h9-14,16,21,24,27-28H,15,17-20H2,1-8H3,(H,37,43)(H,38,39,40)/t24?,27?,28-,36?/m1/s1.
What are the key properties of methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate?
methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate has a molecular weight of 677.87 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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]propyl]-3-methylcyclobutyl]carbamate is sourced from PubChem (CID 170422533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).