tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate

C33H42N4O5S — CID 170413805

About tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate

tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate (PubChem CID 170413805) has the molecular formula C33H42N4O5S and a molecular weight of 606.79 g/mol. Its IUPAC name is tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate
• PubChem CID: 170413805
• Molecular Formula: C33H42N4O5S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.29
• IUPAC Name: tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1(CC(NC(=O)OC(C)(C)C)C1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C33H42N4O5S/c1-20(2)14-24-19-41-28-16-27(29-21(3)10-8-11-22(29)4)35-30(36-28)37-43(39,40)26-13-9-12-23(15-26)33(24)17-25(18-33)34-31(38)42-32(5,6)7/h8-13,15-16,20,24-25H,14,17-19H2,1-7H3,(H,34,38)(H,35,36,37)/t24-,25?,33?/m1/s1
• InChIKey: WABRJOMYERTKOG-FXDOYCIVSA-N
• XLogP: 6.54
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate?

The IUPAC name of tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate (CID 170413805) is tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate?

The canonical SMILES for tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1(CC(NC(=O)OC(C)(C)C)C1)[C@H](CC(C)C)CO2.

What is the InChIKey of tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate?

The InChIKey is WABRJOMYERTKOG-FXDOYCIVSA-N. The full InChI is InChI=1S/C33H42N4O5S/c1-20(2)14-24-19-41-28-16-27(29-21(3)10-8-11-22(29)4)35-30(36-28)37-43(39,40)26-13-9-12-23(15-26)33(24)17-25(18-33)34-31(38)42-32(5,6)7/h8-13,15-16,20,24-25H,14,17-19H2,1-7H3,(H,34,38)(H,35,36,37)/t24-,25?,33?/m1/s1.

What are the key properties of tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate?

tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate has a molecular weight of 606.79 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate is sourced from PubChem (CID 170413805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).