(2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol

C36H48N4O5S — CID 170413731

About (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol

(2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol (PubChem CID 170413731) has the molecular formula C36H48N4O5S and a molecular weight of 648.87 g/mol. Its IUPAC name is (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol
• PubChem CID: 170413731
• Molecular Formula: C36H48N4O5S
• Molecular Weight: 648.87 g/mol
• Exact Mass: 648.33
• IUPAC Name: (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(CCN(C[C@H](O)CO)CC3)C1)[C@H](CC(C)C)CO2
• InChI: InChI=1S/C36H48N4O5S/c1-23(2)15-27-22-45-32-17-31(33-24(3)7-5-8-25(33)4)37-35(38-32)39-46(43,44)30-10-6-9-26(16-30)34(27)28-18-36(19-28)11-13-40(14-12-36)20-29(42)21-41/h5-10,16-17,23,27-29,34,41-42H,11-15,18-22H2,1-4H3,(H,37,38,39)/t27-,29+,34?/m1/s1
• InChIKey: LWRJGNJFNPFRDC-WMVYYOAVSA-N
• XLogP: 5.54
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.87
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol?

The IUPAC name of (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol (CID 170413731) is (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol?

The canonical SMILES for (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(CCN(C[C@H](O)CO)CC3)C1)[C@H](CC(C)C)CO2.

What is the InChIKey of (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol?

The InChIKey is LWRJGNJFNPFRDC-WMVYYOAVSA-N. The full InChI is InChI=1S/C36H48N4O5S/c1-23(2)15-27-22-45-32-17-31(33-24(3)7-5-8-25(33)4)37-35(38-32)39-46(43,44)30-10-6-9-26(16-30)34(27)28-18-36(19-28)11-13-40(14-12-36)20-29(42)21-41/h5-10,16-17,23,27-29,34,41-42H,11-15,18-22H2,1-4H3,(H,37,38,39)/t27-,29+,34?/m1/s1.

What are the key properties of (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol?

(2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol has a molecular weight of 648.87 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[(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]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol is sourced from PubChem (CID 170413731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).