(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide

C50H54Cl2F2N6O9 — CID 174030856

About (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide

(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 174030856) has the molecular formula C50H54Cl2F2N6O9 and a molecular weight of 991.92 g/mol. Its IUPAC name is (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 174030856
• Molecular Formula: C50H54Cl2F2N6O9
• Molecular Weight: 991.92 g/mol
• Exact Mass: 990.33
• IUPAC Name: (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: COc1cc(C(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C50H54Cl2F2N6O9/c1-49(2,3)26-38-50(4,31-14-13-28(51)25-33(31)53)41(30-9-6-10-32(52)42(30)54)43(58-38)46(64)57-34-15-12-27(24-37(34)67-5)44(62)56-19-21-69-23-22-68-20-18-55-35-11-7-8-29-40(35)48(66)60(47(29)65)36-16-17-39(61)59-45(36)63/h6-15,24-25,36,38,41,43,55,58H,16-23,26H2,1-5H3,(H,56,62)(H,57,64)(H,59,61,63)/t36?,38-,41-,43+,50-/m0/s1
• InChIKey: IDRATHFFTXGJAB-GUEYUJJQSA-N
• XLogP: 7.01
• TPSA: 193.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.92
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
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 (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide (CID 174030856) is (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide is COc1cc(C(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is IDRATHFFTXGJAB-GUEYUJJQSA-N. The full InChI is InChI=1S/C50H54Cl2F2N6O9/c1-49(2,3)26-38-50(4,31-14-13-28(51)25-33(31)53)41(30-9-6-10-32(52)42(30)54)43(58-38)46(64)57-34-15-12-27(24-37(34)67-5)44(62)56-19-21-69-23-22-68-20-18-55-35-11-7-8-29-40(35)48(66)60(47(29)65)36-16-17-39(61)59-45(36)63/h6-15,24-25,36,38,41,43,55,58H,16-23,26H2,1-5H3,(H,56,62)(H,57,64)(H,59,61,63)/t36?,38-,41-,43+,50-/m0/s1.

What are the key properties of (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide?

(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 991.92 g/mol, XLogP of 7.01, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174030856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).