propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate

C35H44N4O5S — CID 170407340

About propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate

propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170407340) has the molecular formula C35H44N4O5S and a molecular weight of 632.83 g/mol. Its IUPAC name is propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 170407340
• Molecular Formula: C35H44N4O5S
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.30
• IUPAC Name: propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(C1)CN(C(=O)OC(C)C)C3)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C35H44N4O5S/c1-21(2)13-26-18-43-30-15-29(31-23(5)9-7-10-24(31)6)36-33(37-30)38-45(41,42)28-12-8-11-25(14-28)32(26)27-16-35(17-27)19-39(20-35)34(40)44-22(3)4/h7-12,14-15,21-22,26-27,32H,13,16-20H2,1-6H3,(H,36,37,38)/t26-,32?/m1/s1
• InChIKey: ZTARNCFHMGZEHA-PSPFREQMSA-N
• XLogP: 6.96
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170407340) is propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(C1)CN(C(=O)OC(C)C)C3)[C@H](CC(C)C)CO2.

What is the InChIKey of propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is ZTARNCFHMGZEHA-PSPFREQMSA-N. The full InChI is InChI=1S/C35H44N4O5S/c1-21(2)13-26-18-43-30-15-29(31-23(5)9-7-10-24(31)6)36-33(37-30)38-45(41,42)28-12-8-11-25(14-28)32(26)27-16-35(17-27)19-39(20-35)34(40)44-22(3)4/h7-12,14-15,21-22,26-27,32H,13,16-20H2,1-6H3,(H,36,37,38)/t26-,32?/m1/s1.

What are the key properties of propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate?

propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 632.83 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170407340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).