4-(5-aminopentyl)-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]amino]-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

C88H103Cl2F3N14O17 — CID 159668238

About 4-(5-aminopentyl)-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]amino]-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-(5-aminopentyl)-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]amino]-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 159668238) has the molecular formula C88H103Cl2F3N14O17 and a molecular weight of 1756.77 g/mol. Its IUPAC name is 4-(5-aminopentyl)-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]amino]-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-(5-aminopentyl)-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]amino]-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: 159668238
• Molecular Formula: C88H103Cl2F3N14O17
• Molecular Weight: 1756.77 g/mol
• Exact Mass: 1754.70
• IUPAC Name: 4-(5-aminopentyl)-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]amino]-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)CCCCCNc4cccc5c4C(=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.NCCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H50ClN7O7.C25H31ClN4O4.C18H21N3O4.C2HF3O2/c1-26-24-34(53)38-36(26)39(47-25-46-38)49-20-22-50(23-21-49)41(56)30(27-13-15-28(44)16-14-27)10-5-4-9-29(52)8-3-2-6-19-45-32-12-7-11-31-37(32)43(58)51(42(31)57)33-17-18-35(54)48-40(33)55;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;19-10-3-1-2-5-11-6-4-7-12-15(11)18(25)21(17(12)24)13-8-9-14(22)20-16(13)23;3-2(4,5)1(6)7/h7,11-16,25-26,30,33-34,45,53H,2-6,8-10,17-24H2,1H3,(H,48,54,55);6-9,15-16,19-20,31H,2-5,10-14H2,1H3,(H,32,33);4,6-7,13H,1-3,5,8-10,19H2,(H,20,22,23);(H,6,7)/t26-,30-,33?,34-;16-,19-,20-;;/m11../s1
• InChIKey: NKTPWLOEZHPEOC-UMPVNYIVSA-N
• XLogP: 10.45
• TPSA: 435.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1756.77
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

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-(5-aminopentyl)-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]amino]-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-(5-aminopentyl)-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]amino]-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 159668238) is 4-(5-aminopentyl)-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]amino]-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-(5-aminopentyl)-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]amino]-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-(5-aminopentyl)-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]amino]-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)CCCCCNc4cccc5c4C(=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.NCCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(5-aminopentyl)-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]amino]-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 NKTPWLOEZHPEOC-UMPVNYIVSA-N. The full InChI is InChI=1S/C43H50ClN7O7.C25H31ClN4O4.C18H21N3O4.C2HF3O2/c1-26-24-34(53)38-36(26)39(47-25-46-38)49-20-22-50(23-21-49)41(56)30(27-13-15-28(44)16-14-27)10-5-4-9-29(52)8-3-2-6-19-45-32-12-7-11-31-37(32)43(58)51(42(31)57)33-17-18-35(54)48-40(33)55;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;19-10-3-1-2-5-11-6-4-7-12-15(11)18(25)21(17(12)24)13-8-9-14(22)20-16(13)23;3-2(4,5)1(6)7/h7,11-16,25-26,30,33-34,45,53H,2-6,8-10,17-24H2,1H3,(H,48,54,55);6-9,15-16,19-20,31H,2-5,10-14H2,1H3,(H,32,33);4,6-7,13H,1-3,5,8-10,19H2,(H,20,22,23);(H,6,7)/t26-,30-,33?,34-;16-,19-,20-;;/m11../s1.

What are the key properties of 4-(5-aminopentyl)-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]amino]-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-(5-aminopentyl)-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]amino]-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 1756.77 g/mol, XLogP of 10.45, 30 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-aminopentyl)-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]amino]-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 159668238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).