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

C35H43N3O5S — CID 170408034

About 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

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 (PubChem CID 170408034) has the molecular formula C35H43N3O5S and a molecular weight of 617.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170408034
• Molecular Formula: C35H43N3O5S
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.29
• IUPAC Name: 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
• SMILES: COC(=O)C1CC2(C1)CC(C1c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)(C)C)C2
• InChI: InChI=1S/C35H43N3O5S/c1-21-9-7-10-22(2)30(21)28-14-29-37-33(36-28)38-44(40,41)27-12-8-11-23(13-27)31(26(20-43-29)15-34(3,4)5)24-16-35(17-24)18-25(19-35)32(39)42-6/h7-14,24-26,31H,15-20H2,1-6H3,(H,36,37,38)/t24?,25?,26-,31?,35?/m1/s1
• InChIKey: VYFMPBNUJNYBGU-ODRUNGLHSA-N
• XLogP: 7.07
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1CC2(C1)CC(C1c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)(C)C)C2.

What is the InChIKey of 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?

The InChIKey is VYFMPBNUJNYBGU-ODRUNGLHSA-N. The full InChI is InChI=1S/C35H43N3O5S/c1-21-9-7-10-22(2)30(21)28-14-29-37-33(36-28)38-44(40,41)27-12-8-11-23(13-27)31(26(20-43-29)15-34(3,4)5)24-16-35(17-24)18-25(19-35)32(39)42-6/h7-14,24-26,31H,15-20H2,1-6H3,(H,36,37,38)/t24?,25?,26-,31?,35?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 617.81 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170408034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).