propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate

C36H46N4O5S — CID 170419217

About propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate

propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate (PubChem CID 170419217) has the molecular formula C36H46N4O5S and a molecular weight of 646.85 g/mol. Its IUPAC name is propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate
• PubChem CID: 170419217
• Molecular Formula: C36H46N4O5S
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.32
• IUPAC Name: propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(CC(NC(=O)OC(C)C)C3)C1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C36H46N4O5S/c1-21(2)13-26-20-44-31-15-30(32-23(5)9-7-10-24(32)6)38-34(39-31)40-46(42,43)29-12-8-11-25(14-29)33(26)27-16-36(17-27)18-28(19-36)37-35(41)45-22(3)4/h7-12,14-15,21-22,26-28,33H,13,16-20H2,1-6H3,(H,37,41)(H,38,39,40)/t26-,27?,28?,33?,36?/m1/s1
• InChIKey: DHJJFKWTUWSDRO-WNYRTMCXSA-N
• XLogP: 7.39
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate (CID 170419217) is propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate.

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

The canonical SMILES for propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(CC(NC(=O)OC(C)C)C3)C1)[C@H](CC(C)C)CO2.

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

The InChIKey is DHJJFKWTUWSDRO-WNYRTMCXSA-N. The full InChI is InChI=1S/C36H46N4O5S/c1-21(2)13-26-20-44-31-15-30(32-23(5)9-7-10-24(32)6)38-34(39-31)40-46(42,43)29-12-8-11-25(14-29)33(26)27-16-36(17-27)18-28(19-36)37-35(41)45-22(3)4/h7-12,14-15,21-22,26-28,33H,13,16-20H2,1-6H3,(H,37,41)(H,38,39,40)/t26-,27?,28?,33?,36?/m1/s1.

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

propan-2-yl N-[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]spiro[3.3]heptan-2-yl]carbamate has a molecular weight of 646.85 g/mol, XLogP of 7.39, 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-[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]spiro[3.3]heptan-2-yl]carbamate is sourced from PubChem (CID 170419217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).