(2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate

C49H54F2N8O11S3 — CID 174302408

About (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate

(2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate (PubChem CID 174302408) has the molecular formula C49H54F2N8O11S3 and a molecular weight of 1065.21 g/mol. Its IUPAC name is (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate.

Molecular Properties

• Compound Name: (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate
• PubChem CID: 174302408
• Molecular Formula: C49H54F2N8O11S3
• Molecular Weight: 1065.21 g/mol
• Exact Mass: 1064.30
• IUPAC Name: (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-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)NCCCCCCCN(C(=O)OCC(C)(C)SS(C)(=O)=O)c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)c(CS(C)(=O)=O)cc1-2
• InChI: InChI=1S/C49H54F2N8O11S3/c1-49(2,71-73(5,68)69)27-70-48(65)57(37-13-11-12-31-34(37)25-59(46(31)63)38-14-15-40(60)55-45(38)62)17-10-8-6-7-9-16-52-44(61)32-20-39-33(18-28(32)26-72(4,66)67)35-24-56(3)47(64)42-41(35)29(21-53-42)23-58(39)43-36(51)19-30(50)22-54-43/h11-13,18-22,24,38,53H,6-10,14-17,23,25-27H2,1-5H3,(H,52,61)(H,55,60,62)/t38-/m1/s1
• InChIKey: VZSAIBIFSVVTEJ-KXQOOQHDSA-N
• XLogP: 5.96
• TPSA: 247.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.21
LogP ≤ 5	5.96
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-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate?

The IUPAC name of (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate (CID 174302408) is (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate.

What is the SMILES notation for (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate?

The canonical SMILES for (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-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)NCCCCCCCN(C(=O)OCC(C)(C)SS(C)(=O)=O)c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)c(CS(C)(=O)=O)cc1-2.

What is the InChIKey of (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate?

The InChIKey is VZSAIBIFSVVTEJ-KXQOOQHDSA-N. The full InChI is InChI=1S/C49H54F2N8O11S3/c1-49(2,71-73(5,68)69)27-70-48(65)57(37-13-11-12-31-34(37)25-59(46(31)63)38-14-15-40(60)55-45(38)62)17-10-8-6-7-9-16-52-44(61)32-20-39-33(18-28(32)26-72(4,66)67)35-24-56(3)47(64)42-41(35)29(21-53-42)23-58(39)43-36(51)19-30(50)22-54-43/h11-13,18-22,24,38,53H,6-10,14-17,23,25-27H2,1-5H3,(H,52,61)(H,55,60,62)/t38-/m1/s1.

What are the key properties of (2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate?

(2-methyl-2-methylsulfonylsulfanylpropyl) N-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate has a molecular weight of 1065.21 g/mol, XLogP of 5.96, 18 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-[7-[[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]heptyl]-N-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]carbamate is sourced from PubChem (CID 174302408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).