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

C52H53Cl2FN6O7 — CID 164592004

About (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 164592004) has the molecular formula C52H53Cl2FN6O7 and a molecular weight of 963.93 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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 164592004
• Molecular Formula: C52H53Cl2FN6O7
• Molecular Weight: 963.93 g/mol
• Exact Mass: 962.33
• IUPAC Name: (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(=O)NC[C@H]2COCC[C@@H]2C#Cc2cccc3c2CN(C2CCC(=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/C52H53Cl2FN6O7/c1-51(2,3)23-42-52(27-57-39-22-32(53)14-15-36(39)52)44(34-9-6-10-37(54)45(34)55)46(59-42)49(65)58-38-16-13-30(21-41(38)67-4)47(63)56-24-31-26-68-20-19-28(31)11-12-29-7-5-8-33-35(29)25-61(50(33)66)40-17-18-43(62)60-48(40)64/h5-10,13-16,21-22,28,31,40,42,44,46,57,59H,17-20,23-27H2,1-4H3,(H,56,63)(H,58,65)(H,60,62,64)/t28-,31-,40?,42-,44-,46+,52-/m0/s1
• InChIKey: MZOVFFIFNBBAIG-RXRXPOMZSA-N
• XLogP: 7.20
• TPSA: 167.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.93
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	5
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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide (CID 164592004) is (2'R,3S,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(=O)NC[C@H]2COCC[C@@H]2C#Cc2cccc3c2CN(C2CCC(=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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is MZOVFFIFNBBAIG-RXRXPOMZSA-N. The full InChI is InChI=1S/C52H53Cl2FN6O7/c1-51(2,3)23-42-52(27-57-39-22-32(53)14-15-36(39)52)44(34-9-6-10-37(54)45(34)55)46(59-42)49(65)58-38-16-13-30(21-41(38)67-4)47(63)56-24-31-26-68-20-19-28(31)11-12-29-7-5-8-33-35(29)25-61(50(33)66)40-17-18-43(62)60-48(40)64/h5-10,13-16,21-22,28,31,40,42,44,46,57,59H,17-20,23-27H2,1-4H3,(H,56,63)(H,58,65)(H,60,62,64)/t28-,31-,40?,42-,44-,46+,52-/m0/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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 963.93 g/mol, XLogP of 7.20, 9 rotatable bonds, 5 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-[[(3S,4S)-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]oxan-3-yl]methylcarbamoyl]-2-methoxyphenyl]spiro[1,2-dihydroindole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 164592004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).