propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate

C34H41F3N4O5S — CID 170419046

About propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate

propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate (PubChem CID 170419046) has the molecular formula C34H41F3N4O5S and a molecular weight of 674.79 g/mol. Its IUPAC name is propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate
• PubChem CID: 170419046
• Molecular Formula: C34H41F3N4O5S
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.27
• IUPAC Name: propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(NC(=O)OC(C)C)C1)[C@H](CC(C)(C)C(F)(F)F)CO2
• InChI: InChI=1S/C34H41F3N4O5S/c1-19(2)46-32(42)38-25-13-23(14-25)30-22-11-8-12-26(15-22)47(43,44)41-31-39-27(29-20(3)9-7-10-21(29)4)16-28(40-31)45-18-24(30)17-33(5,6)34(35,36)37/h7-12,15-16,19,23-25,30H,13-14,17-18H2,1-6H3,(H,38,42)(H,39,40,41)/t23?,24-,25?,30?/m1/s1
• InChIKey: CXFZFFBYDROOHS-CWLHXUEFSA-N
• XLogP: 7.55
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate?

The IUPAC name of propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate (CID 170419046) is propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate.

What is the SMILES notation for propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate?

The canonical SMILES for propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC(NC(=O)OC(C)C)C1)[C@H](CC(C)(C)C(F)(F)F)CO2.

What is the InChIKey of propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate?

The InChIKey is CXFZFFBYDROOHS-CWLHXUEFSA-N. The full InChI is InChI=1S/C34H41F3N4O5S/c1-19(2)46-32(42)38-25-13-23(14-25)30-22-11-8-12-26(15-22)47(43,44)41-31-39-27(29-20(3)9-7-10-21(29)4)16-28(40-31)45-18-24(30)17-33(5,6)34(35,36)37/h7-12,15-16,19,23-25,30H,13-14,17-18H2,1-6H3,(H,38,42)(H,39,40,41)/t23?,24-,25?,30?/m1/s1.

What are the key properties of propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate?

propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate has a molecular weight of 674.79 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[3-[(11S)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-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]cyclobutyl]carbamate is sourced from PubChem (CID 170419046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).