5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide

C51H59F2N7O9 — CID 164702408

About 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide

5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide (PubChem CID 164702408) has the molecular formula C51H59F2N7O9 and a molecular weight of 952.07 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide
• PubChem CID: 164702408
• Molecular Formula: C51H59F2N7O9
• Molecular Weight: 952.07 g/mol
• Exact Mass: 951.43
• IUPAC Name: 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCCCCCCCCCCCCNC(=O)c4cc5cc(N6CCC(O)(C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C51H59F2N7O9/c52-34-26-32(27-35(53)30-34)31-55-49(67)51(69)23-25-59(50(51)68)36-19-20-38-33(28-36)29-40(56-38)45(63)54-24-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18-42(61)57-39-17-15-16-37-44(39)48(66)60(47(37)65)41-21-22-43(62)58-46(41)64/h15-17,19-20,26-30,41,56,69H,1-14,18,21-25,31H2,(H,54,63)(H,55,67)(H,57,61)(H,58,62,64)
• InChIKey: DPWAHGYNJUUFPG-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 227.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.07
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide (CID 164702408) is 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide is O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCCCCCCCCCCCCNC(=O)c4cc5cc(N6CCC(O)(C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)c3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide?

The InChIKey is DPWAHGYNJUUFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59F2N7O9/c52-34-26-32(27-35(53)30-34)31-55-49(67)51(69)23-25-59(50(51)68)36-19-20-38-33(28-36)29-40(56-38)45(63)54-24-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18-42(61)57-39-17-15-16-37-44(39)48(66)60(47(37)65)41-21-22-43(62)58-46(41)64/h15-17,19-20,26-30,41,56,69H,1-14,18,21-25,31H2,(H,54,63)(H,55,67)(H,57,61)(H,58,62,64).

What are the key properties of 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide?

5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide has a molecular weight of 952.07 g/mol, XLogP of 6.85, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[17-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-17-oxoheptadecyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 164702408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).