(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide

C48H55Cl2FN6O6 — CID 138586536

About (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 138586536) has the molecular formula C48H55Cl2FN6O6 and a molecular weight of 901.91 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 138586536
• Molecular Formula: C48H55Cl2FN6O6
• Molecular Weight: 901.91 g/mol
• Exact Mass: 900.35
• IUPAC Name: (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(N)=O)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)N(C1CCC(C(=O)NCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1cc(Cl)ccc12
• InChI: InChI=1S/C48H55Cl2FN6O6/c1-47(2,3)24-37-48(39(41(54-37)42(52)59)31-12-8-13-34(50)40(31)51)33-19-16-28(49)23-36(33)57(46(48)63)29-17-14-27(15-18-29)43(60)53-22-6-4-5-9-26-10-7-11-30-32(26)25-56(45(30)62)35-20-21-38(58)55-44(35)61/h7-8,10-13,16,19,23,27,29,35,37,39,41,54H,4-6,9,14-15,17-18,20-22,24-25H2,1-3H3,(H2,52,59)(H,53,60)(H,55,58,61)/t27?,29?,35?,37-,39-,41+,48+/m0/s1
• InChIKey: LSDJAPAEGXBEJT-UVEUKQPVSA-N
• XLogP: 6.61
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.91
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide (CID 138586536) is (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(N)=O)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)N(C1CCC(C(=O)NCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC1)c1cc(Cl)ccc12.

What is the InChIKey of (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is LSDJAPAEGXBEJT-UVEUKQPVSA-N. The full InChI is InChI=1S/C48H55Cl2FN6O6/c1-47(2,3)24-37-48(39(41(54-37)42(52)59)31-12-8-13-34(50)40(31)51)33-19-16-28(49)23-36(33)57(46(48)63)29-17-14-27(15-18-29)43(60)53-22-6-4-5-9-26-10-7-11-30-32(26)25-56(45(30)62)35-20-21-38(58)55-44(35)61/h7-8,10-13,16,19,23,27,29,35,37,39,41,54H,4-6,9,14-15,17-18,20-22,24-25H2,1-3H3,(H2,52,59)(H,53,60)(H,55,58,61)/t27?,29?,35?,37-,39-,41+,48+/m0/s1.

What are the key properties of (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 901.91 g/mol, XLogP of 6.61, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]cyclohexyl]-2-oxospiro[indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 138586536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).