methyl 3-[3-[(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]cyclobutyl]propanoate

C34H42N4O6S — CID 163245309

About methyl 3-[3-[(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]cyclobutyl]propanoate

methyl 3-[3-[(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]cyclobutyl]propanoate (PubChem CID 163245309) has the molecular formula C34H42N4O6S and a molecular weight of 634.80 g/mol. Its IUPAC name is methyl 3-[3-[(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]cyclobutyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(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]cyclobutyl]propanoate
• PubChem CID: 163245309
• Molecular Formula: C34H42N4O6S
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.28
• IUPAC Name: methyl 3-[3-[(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]cyclobutyl]propanoate
• SMILES: COC(=O)CCC1CC(N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)C1
• InChI: InChI=1S/C34H42N4O6S/c1-21-9-7-10-22(2)31(21)28-18-29-36-33(35-28)37-45(41,42)27-12-8-11-24(17-27)32(40)38(26(20-44-29)19-34(3,4)5)25-15-23(16-25)13-14-30(39)43-6/h7-12,17-18,23,25-26H,13-16,19-20H2,1-6H3,(H,35,36,37)/t23?,25?,26-/m1/s1
• InChIKey: OYPIOBALUARBFD-QDQFNNJSSA-N
• XLogP: 5.93
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(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]cyclobutyl]propanoate?

The IUPAC name of methyl 3-[3-[(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]cyclobutyl]propanoate (CID 163245309) is methyl 3-[3-[(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]cyclobutyl]propanoate.

What is the SMILES notation for methyl 3-[3-[(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]cyclobutyl]propanoate?

The canonical SMILES for methyl 3-[3-[(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]cyclobutyl]propanoate is COC(=O)CCC1CC(N2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)C1.

What is the InChIKey of methyl 3-[3-[(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]cyclobutyl]propanoate?

The InChIKey is OYPIOBALUARBFD-QDQFNNJSSA-N. The full InChI is InChI=1S/C34H42N4O6S/c1-21-9-7-10-22(2)31(21)28-18-29-36-33(35-28)37-45(41,42)27-12-8-11-24(17-27)32(40)38(26(20-44-29)19-34(3,4)5)25-15-23(16-25)13-14-30(39)43-6/h7-12,17-18,23,25-26H,13-16,19-20H2,1-6H3,(H,35,36,37)/t23?,25?,26-/m1/s1.

What are the key properties of methyl 3-[3-[(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]cyclobutyl]propanoate?

methyl 3-[3-[(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]cyclobutyl]propanoate has a molecular weight of 634.80 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(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]cyclobutyl]propanoate is sourced from PubChem (CID 163245309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).