(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide

C52H53Cl2FN6O7S — CID 164591959

About (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164591959) has the molecular formula C52H53Cl2FN6O7S and a molecular weight of 996.00 g/mol. Its IUPAC name is (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164591959
• Molecular Formula: C52H53Cl2FN6O7S
• Molecular Weight: 996.00 g/mol
• Exact Mass: 994.31
• IUPAC Name: (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(S(=O)(=O)N2CCC3(CC2)C[C@H]3C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C52H53Cl2FN6O7S/c1-50(2,3)26-42-52(28-56-39-23-31(53)13-15-36(39)52)44(34-9-6-10-37(54)45(34)55)46(58-42)48(64)57-38-16-14-32(24-41(38)68-4)69(66,67)60-21-19-51(20-22-60)25-30(51)12-11-29-7-5-8-33-35(29)27-61(49(33)65)40-17-18-43(62)59-47(40)63/h5-10,13-16,23-24,30,40,42,44,46,56,58H,17-22,25-28H2,1-4H3,(H,57,64)(H,59,62,63)/t30-,40+,42+,44+,46-,52+/m1/s1
• InChIKey: FZEQONDEFWOTRW-VGIYYOJMSA-N
• XLogP: 7.61
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.00
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (CID 164591959) is (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(S(=O)(=O)N2CCC3(CC2)C[C@H]3C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is FZEQONDEFWOTRW-VGIYYOJMSA-N. The full InChI is InChI=1S/C52H53Cl2FN6O7S/c1-50(2,3)26-42-52(28-56-39-23-31(53)13-15-36(39)52)44(34-9-6-10-37(54)45(34)55)46(58-42)48(64)57-38-16-14-32(24-41(38)68-4)69(66,67)60-21-19-51(20-22-60)25-30(51)12-11-29-7-5-8-33-35(29)27-61(49(33)65)40-17-18-43(62)59-47(40)63/h5-10,13-16,23-24,30,40,42,44,46,56,58H,17-22,25-28H2,1-4H3,(H,57,64)(H,59,62,63)/t30-,40+,42+,44+,46-,52+/m1/s1.

What are the key properties of (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 996.00 g/mol, XLogP of 7.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(2R)-2-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]ethynyl]-6-azaspiro[2.5]octan-6-yl]sulfonyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164591959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).