(2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

C47H50F2N8O11S3 — CID 174302409

About (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

(2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (PubChem CID 174302409) has the molecular formula C47H50F2N8O11S3 and a molecular weight of 1037.16 g/mol. Its IUPAC name is (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.

Molecular Properties

• Compound Name: (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
• PubChem CID: 174302409
• Molecular Formula: C47H50F2N8O11S3
• Molecular Weight: 1037.16 g/mol
• Exact Mass: 1036.27
• IUPAC Name: (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
• SMILES: Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCCCCN(C(=O)OCC(C)(C)SS(C)(=O)=O)c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(CS(C)(=O)=O)cc1-2
• InChI: InChI=1S/C47H50F2N8O11S3/c1-47(2,69-71(5,66)67)25-68-46(63)55(35-11-9-10-29-32(35)23-57(44(29)61)36-12-13-38(58)53-43(36)60)15-8-6-7-14-50-42(59)30-18-37-31(16-26(30)24-70(4,64)65)33-22-54(3)45(62)40-39(33)27(19-51-40)21-56(37)41-34(49)17-28(48)20-52-41/h9-11,16-20,22,36,51H,6-8,12-15,21,23-25H2,1-5H3,(H,50,59)(H,53,58,60)
• InChIKey: XJDHLTPKJRSGFD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 247.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.16
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

The IUPAC name of (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (CID 174302409) is (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.

What is the SMILES notation for (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

The canonical SMILES for (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCCCCN(C(=O)OCC(C)(C)SS(C)(=O)=O)c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(CS(C)(=O)=O)cc1-2.

What is the InChIKey of (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

The InChIKey is XJDHLTPKJRSGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F2N8O11S3/c1-47(2,69-71(5,66)67)25-68-46(63)55(35-11-9-10-29-32(35)23-57(44(29)61)36-12-13-38(58)53-43(36)60)15-8-6-7-14-50-42(59)30-18-37-31(16-26(30)24-70(4,64)65)33-22-54(3)45(62)40-39(33)27(19-51-40)21-56(37)41-34(49)17-28(48)20-52-41/h9-11,16-20,22,36,51H,6-8,12-15,21,23-25H2,1-5H3,(H,50,59)(H,53,58,60).

What are the key properties of (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

(2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate has a molecular weight of 1037.16 g/mol, XLogP of 5.18, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-methylsulfonylsulfanylpropyl) N-[5-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]pentyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is sourced from PubChem (CID 174302409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).