(11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C42H56N6O3S — CID 170422963

About (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

(11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170422963) has the molecular formula C42H56N6O3S and a molecular weight of 725.02 g/mol. Its IUPAC name is (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

• Compound Name: (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• PubChem CID: 170422963
• Molecular Formula: C42H56N6O3S
• Molecular Weight: 725.02 g/mol
• Exact Mass: 724.41
• IUPAC Name: (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
• SMILES: Cc1cccc(CC(C)(C)C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)C(Cc1ncc(N3CCC(C)(C)C3)cn1)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C42H56N6O3S/c1-27-13-11-15-30(21-40(3,4)5)36(27)37-28(2)38-46-39(45-37)47-52(49,50)33-16-12-14-29(19-33)34(31(25-51-38)22-41(6,7)8)20-35-43-23-32(24-44-35)48-18-17-42(9,10)26-48/h11-16,19,23-24,31,34H,17-18,20-22,25-26H2,1-10H3,(H,45,46,47)/t31-,34?/m1/s1
• InChIKey: OCULNUYALUTKJT-WXHLIJILSA-N
• XLogP: 8.95
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.02
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The IUPAC name of (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170422963) is (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

What is the SMILES notation for (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The canonical SMILES for (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is Cc1cccc(CC(C)(C)C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)C(Cc1ncc(N3CCC(C)(C)C3)cn1)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

The InChIKey is OCULNUYALUTKJT-WXHLIJILSA-N. The full InChI is InChI=1S/C42H56N6O3S/c1-27-13-11-15-30(21-40(3,4)5)36(27)37-28(2)38-46-39(45-37)47-52(49,50)33-16-12-14-29(19-33)34(31(25-51-38)22-41(6,7)8)20-35-43-23-32(24-44-35)48-18-17-42(9,10)26-48/h11-16,19,23-24,31,34H,17-18,20-22,25-26H2,1-10H3,(H,45,46,47)/t31-,34?/m1/s1.

What are the key properties of (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?

(11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 725.02 g/mol, XLogP of 8.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-(2,2-dimethylpropyl)-6-[2-(2,2-dimethylpropyl)-6-methylphenyl]-12-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-7-methyl-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170422963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).