(2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C48H58ClN7O9 — CID 131999687

About (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 131999687) has the molecular formula C48H58ClN7O9 and a molecular weight of 912.48 g/mol. Its IUPAC name is (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 131999687
• Molecular Formula: C48H58ClN7O9
• Molecular Weight: 912.48 g/mol
• Exact Mass: 911.40
• IUPAC Name: (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC1(C)N[C@@H](C(=O)NC2CCC(C(=O)NCCOCCOCCOCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)[C@H](c2ccccc2)[C@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C48H58ClN7O9/c1-47(2)48(35-16-13-31(49)27-37(35)53-46(48)62)40(29-7-4-3-5-8-29)41(55-47)44(60)52-32-14-11-30(12-15-32)42(58)51-20-22-64-24-26-65-25-23-63-21-19-50-36-10-6-9-33-34(36)28-56(45(33)61)38-17-18-39(57)54-43(38)59/h3-10,13,16,27,30,32,38,40-41,50,55H,11-12,14-15,17-26,28H2,1-2H3,(H,51,58)(H,52,60)(H,53,62)(H,54,57,59)/t30?,32?,38?,40-,41+,48+/m0/s1
• InChIKey: FLUFSQHXYISKKO-MKXVKUNHSA-N
• XLogP: 3.78
• TPSA: 205.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.48
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 131999687) is (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC1(C)N[C@@H](C(=O)NC2CCC(C(=O)NCCOCCOCCOCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)[C@H](c2ccccc2)[C@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is FLUFSQHXYISKKO-MKXVKUNHSA-N. The full InChI is InChI=1S/C48H58ClN7O9/c1-47(2)48(35-16-13-31(49)27-37(35)53-46(48)62)40(29-7-4-3-5-8-29)41(55-47)44(60)52-32-14-11-30(12-15-32)42(58)51-20-22-64-24-26-65-25-23-63-21-19-50-36-10-6-9-33-34(36)28-56(45(33)61)38-17-18-39(57)54-43(38)59/h3-10,13,16,27,30,32,38,40-41,50,55H,11-12,14-15,17-26,28H2,1-2H3,(H,51,58)(H,52,60)(H,53,62)(H,54,57,59)/t30?,32?,38?,40-,41+,48+/m0/s1.

What are the key properties of (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 912.48 g/mol, XLogP of 3.78, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'R)-6-chloro-N-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclohexyl]-5',5'-dimethyl-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 131999687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).