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

C52H55Cl2F2N7O9 — CID 131999684

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3,3-dimethylbutan-2-yl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 131999684) has the molecular formula C52H55Cl2F2N7O9 and a molecular weight of 1030.95 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3,3-dimethylbutan-2-yl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3,3-dimethylbutan-2-yl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 131999684
• Molecular Formula: C52H55Cl2F2N7O9
• Molecular Weight: 1030.95 g/mol
• Exact Mass: 1029.34
• IUPAC Name: (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3,3-dimethylbutan-2-yl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide
• SMILES: COc1cc(C(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@H]1[C@H](c2cccc(Cl)c2F)[C@@](C#N)(c2ccc(Cl)cc2F)[C@H](C(C)C(C)(C)C)N1C
• InChI: InChI=1S/C52H55Cl2F2N7O9/c1-28(51(2,3)4)45-52(27-57,33-15-14-30(53)26-35(33)55)42(32-10-7-11-34(54)43(32)56)44(62(45)5)48(67)60-36-16-13-29(25-39(36)70-6)46(65)59-20-22-72-24-23-71-21-19-58-37-12-8-9-31-41(37)50(69)63(49(31)68)38-17-18-40(64)61-47(38)66/h7-16,25-26,28,38,42,44-45,58H,17-24H2,1-6H3,(H,59,65)(H,60,67)(H,61,64,66)/t28?,38?,42-,44+,45-,52+/m0/s1
• InChIKey: FNXMDLNRVXRMGM-XANIWPJBSA-N
• XLogP: 7.11
• TPSA: 208.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.95
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3,3-dimethylbutan-2-yl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide (CID 131999684) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3,3-dimethylbutan-2-yl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3,3-dimethylbutan-2-yl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide is COc1cc(C(=O)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1NC(=O)[C@H]1[C@H](c2cccc(Cl)c2F)[C@@](C#N)(c2ccc(Cl)cc2F)[C@H](C(C)C(C)(C)C)N1C.

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

The InChIKey is FNXMDLNRVXRMGM-XANIWPJBSA-N. The full InChI is InChI=1S/C52H55Cl2F2N7O9/c1-28(51(2,3)4)45-52(27-57,33-15-14-30(53)26-35(33)55)42(32-10-7-11-34(54)43(32)56)44(62(45)5)48(67)60-36-16-13-29(25-39(36)70-6)46(65)59-20-22-72-24-23-71-21-19-58-37-12-8-9-31-41(37)50(69)63(49(31)68)38-17-18-40(64)61-47(38)66/h7-16,25-26,28,38,42,44-45,58H,17-24H2,1-6H3,(H,59,65)(H,60,67)(H,61,64,66)/t28?,38?,42-,44+,45-,52+/m0/s1.

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3,3-dimethylbutan-2-yl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 1030.95 g/mol, XLogP of 7.11, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3,3-dimethylbutan-2-yl)-N-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 131999684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).