tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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

C39H52N4O5S — CID 170422511

About tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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

tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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 170422511) has the molecular formula C39H52N4O5S and a molecular weight of 688.93 g/mol. Its IUPAC name is tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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: tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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: 170422511
• Molecular Formula: C39H52N4O5S
• Molecular Weight: 688.93 g/mol
• Exact Mass: 688.37
• IUPAC Name: tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)C(C1CC3(CC(NC(=O)OC(C)(C)C)C3)C1)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C39H52N4O5S/c1-23-12-10-13-24(2)31(23)33-25(3)34-42-35(41-33)43-49(45,46)30-15-11-14-26(16-30)32(28(22-47-34)17-37(4,5)6)27-18-39(19-27)20-29(21-39)40-36(44)48-38(7,8)9/h10-16,27-29,32H,17-22H2,1-9H3,(H,40,44)(H,41,42,43)/t27?,28-,29?,32?,39?/m1/s1
• InChIKey: IBLZOFDVEZGWHA-NHQLNZSASA-N
• XLogP: 8.48
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.93
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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 tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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 170422511) is tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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 tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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 tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)C(C1CC3(CC(NC(=O)OC(C)(C)C)C3)C1)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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 IBLZOFDVEZGWHA-NHQLNZSASA-N. The full InChI is InChI=1S/C39H52N4O5S/c1-23-12-10-13-24(2)31(23)33-25(3)34-42-35(41-33)43-49(45,46)30-15-11-14-26(16-30)32(28(22-47-34)17-37(4,5)6)27-18-39(19-27)20-29(21-39)40-36(44)48-38(7,8)9/h10-16,27-29,32H,17-22H2,1-9H3,(H,40,44)(H,41,42,43)/t27?,28-,29?,32?,39?/m1/s1.

What are the key properties of tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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?

tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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 688.93 g/mol, XLogP of 8.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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 170422511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).