methyl N-[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]ethyl]-N-methylcarbamate

C30H37N5O6S — CID 171465013

About methyl N-[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]ethyl]-N-methylcarbamate

methyl N-[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]ethyl]-N-methylcarbamate (PubChem CID 171465013) has the molecular formula C30H37N5O6S and a molecular weight of 595.72 g/mol. Its IUPAC name is methyl N-[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]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[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]ethyl]-N-methylcarbamate
• PubChem CID: 171465013
• Molecular Formula: C30H37N5O6S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.25
• IUPAC Name: methyl N-[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]ethyl]-N-methylcarbamate
• SMILES: COC(=O)N(C)CCN1C(=O)c2cccc(c2)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)OC[C@H]1CC(C)C
• InChI: InChI=1S/C30H37N5O6S/c1-19(2)15-23-18-41-26-17-25(27-20(3)9-7-10-21(27)4)31-29(32-26)33-42(38,39)24-12-8-11-22(16-24)28(36)35(23)14-13-34(5)30(37)40-6/h7-12,16-17,19,23H,13-15,18H2,1-6H3,(H,31,32,33)/t23-/m1/s1
• InChIKey: DZXIKWPWDPZSEE-HSZRJFAPSA-N
• XLogP: 4.51
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[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]ethyl]-N-methylcarbamate?

The IUPAC name of methyl N-[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]ethyl]-N-methylcarbamate (CID 171465013) is methyl N-[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]ethyl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[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]ethyl]-N-methylcarbamate?

The canonical SMILES for methyl N-[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]ethyl]-N-methylcarbamate is COC(=O)N(C)CCN1C(=O)c2cccc(c2)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)OC[C@H]1CC(C)C.

What is the InChIKey of methyl N-[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]ethyl]-N-methylcarbamate?

The InChIKey is DZXIKWPWDPZSEE-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H37N5O6S/c1-19(2)15-23-18-41-26-17-25(27-20(3)9-7-10-21(27)4)31-29(32-26)33-42(38,39)24-12-8-11-22(16-24)28(36)35(23)14-13-34(5)30(37)40-6/h7-12,16-17,19,23H,13-15,18H2,1-6H3,(H,31,32,33)/t23-/m1/s1.

What are the key properties of methyl N-[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]ethyl]-N-methylcarbamate?

methyl N-[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]ethyl]-N-methylcarbamate has a molecular weight of 595.72 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[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]ethyl]-N-methylcarbamate is sourced from PubChem (CID 171465013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).