4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid

C87H100Cl2F3N13O17 — CID 159486376

About 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid

4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 159486376) has the molecular formula C87H100Cl2F3N13O17 and a molecular weight of 1727.73 g/mol. Its IUPAC name is 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159486376
• Molecular Formula: C87H100Cl2F3N13O17
• Molecular Weight: 1727.73 g/mol
• Exact Mass: 1725.67
• IUPAC Name: 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCCCC(=O)CCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCCCC(=O)O)c4ccc(Cl)cc4)CC3)c21.NCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H49ClN6O7.C25H31ClN4O4.C17H19N3O4.C2HF3O2/c1-26-24-34(52)38-36(26)39(46-25-45-38)48-20-22-49(23-21-48)41(55)31(27-14-16-29(44)17-15-27)12-6-5-11-30(51)10-4-2-3-8-28-9-7-13-32-37(28)43(57)50(42(32)56)33-18-19-35(53)47-40(33)54;1-16-14-20(31)23-22(16)24(28-15-27-23)29-10-12-30(13-11-29)25(34)19(4-2-3-5-21(32)33)17-6-8-18(26)9-7-17;18-9-2-1-4-10-5-3-6-11-14(10)17(24)20(16(11)23)12-7-8-13(21)19-15(12)22;3-2(4,5)1(6)7/h7,9,13-17,25-26,31,33-34,52H,2-6,8,10-12,18-24H2,1H3,(H,47,53,54);6-9,15-16,19-20,31H,2-5,10-14H2,1H3,(H,32,33);3,5-6,12H,1-2,4,7-9,18H2,(H,19,21,22);(H,6,7)/t26-,31-,33?,34-;16-,19-,20-;;/m11../s1
• InChIKey: ISISDVKQECSISI-ARVWRYDPSA-N
• XLogP: 10.19
• TPSA: 423.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.73
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid (CID 159486376) is 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCCCC(=O)CCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCCCC(=O)O)c4ccc(Cl)cc4)CC3)c21.NCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ISISDVKQECSISI-ARVWRYDPSA-N. The full InChI is InChI=1S/C43H49ClN6O7.C25H31ClN4O4.C17H19N3O4.C2HF3O2/c1-26-24-34(52)38-36(26)39(46-25-45-38)48-20-22-49(23-21-48)41(55)31(27-14-16-29(44)17-15-27)12-6-5-11-30(51)10-4-2-3-8-28-9-7-13-32-37(28)43(57)50(42(32)56)33-18-19-35(53)47-40(33)54;1-16-14-20(31)23-22(16)24(28-15-27-23)29-10-12-30(13-11-29)25(34)19(4-2-3-5-21(32)33)17-6-8-18(26)9-7-17;18-9-2-1-4-10-5-3-6-11-14(10)17(24)20(16(11)23)12-7-8-13(21)19-15(12)22;3-2(4,5)1(6)7/h7,9,13-17,25-26,31,33-34,52H,2-6,8,10-12,18-24H2,1H3,(H,47,53,54);6-9,15-16,19-20,31H,2-5,10-14H2,1H3,(H,32,33);3,5-6,12H,1-2,4,7-9,18H2,(H,19,21,22);(H,6,7)/t26-,31-,33?,34-;16-,19-,20-;;/m11../s1.

What are the key properties of 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid?

4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1727.73 g/mol, XLogP of 10.19, 28 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(11R)-11-(4-chlorophenyl)-12-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-6,12-dioxododecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159486376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).