methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate

C36H45N5O6S — CID 171465428

About methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate

methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate (PubChem CID 171465428) has the molecular formula C36H45N5O6S and a molecular weight of 675.85 g/mol. Its IUPAC name is methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate
• PubChem CID: 171465428
• Molecular Formula: C36H45N5O6S
• Molecular Weight: 675.85 g/mol
• Exact Mass: 675.31
• IUPAC Name: methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate
• SMILES: COC(=O)NC1CC2(CC(CN3C(=O)c4cccc(c4)S(=O)(=O)Nc4nc(cc(-c5c(C)cccc5C)n4)OC[C@H]3CC(C)(C)C)C2)C1
• InChI: InChI=1S/C36H45N5O6S/c1-22-9-7-10-23(2)31(22)29-14-30-39-33(38-29)40-48(44,45)28-12-8-11-25(13-28)32(42)41(27(21-47-30)19-35(3,4)5)20-24-15-36(16-24)17-26(18-36)37-34(43)46-6/h7-14,24,26-27H,15-21H2,1-6H3,(H,37,43)(H,38,39,40)/t24?,26?,27-,36?/m1/s1
• InChIKey: LBKLLKLMMQCVEL-SEHIQEBPSA-N
• XLogP: 6.12
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.85
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate?

The IUPAC name of methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate (CID 171465428) is methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate.

What is the SMILES notation for methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate?

The canonical SMILES for methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate is COC(=O)NC1CC2(CC(CN3C(=O)c4cccc(c4)S(=O)(=O)Nc4nc(cc(-c5c(C)cccc5C)n4)OC[C@H]3CC(C)(C)C)C2)C1.

What is the InChIKey of methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate?

The InChIKey is LBKLLKLMMQCVEL-SEHIQEBPSA-N. The full InChI is InChI=1S/C36H45N5O6S/c1-22-9-7-10-23(2)31(22)29-14-30-39-33(38-29)40-48(44,45)28-12-8-11-25(13-28)32(42)41(27(21-47-30)19-35(3,4)5)20-24-15-36(16-24)17-26(18-36)37-34(43)46-6/h7-14,24,26-27H,15-21H2,1-6H3,(H,37,43)(H,38,39,40)/t24?,26?,27-,36?/m1/s1.

What are the key properties of methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate?

methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate has a molecular weight of 675.85 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[[(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]methyl]spiro[3.3]heptan-2-yl]carbamate is sourced from PubChem (CID 171465428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).