bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C139H191N17O38 — CID 158040212

About bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 158040212) has the molecular formula C139H191N17O38 and a molecular weight of 2708.14 g/mol. Its IUPAC name is bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 158040212
• Molecular Formula: C139H191N17O38
• Molecular Weight: 2708.14 g/mol
• Exact Mass: 2706.35
• IUPAC Name: bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O)ccc2C1=O.CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O)ccc2C1=O.CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O.CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.O=C1CCC(N2Cc3cc(O[C@@H]4CCNC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(O[C@H]4CCNC4)ccc3C2=O)C(=O)C1
• InChI: InChI=1S/2C26H37N3O7.C18H20N2O4.C17H19N3O4.2C17H22N2O5.2C9H17NO3/c2*1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-16-13-17(7-8-19(16)23(29)32)34-18-11-12-28(15-18)24(33)36-26(4,5)6;21-12-1-4-16(17(22)8-12)20-10-11-7-13(2-3-15(11)18(20)23)24-14-5-6-19-9-14;21-15-4-3-14(16(22)19-15)20-9-10-7-11(1-2-13(10)17(20)23)24-12-5-6-18-8-12;2*1-17(2,3)24-14(21)7-6-13(15(18)22)19-9-10-8-11(20)4-5-12(10)16(19)23;2*1-9(2,3)13-8(12)10-5-4-7(11)6-10/h2*7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31);2-3,7,14,16,19H,1,4-6,8-10H2;1-2,7,12,14,18H,3-6,8-9H2,(H,19,21,22);2*4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);2*7,11H,4-6H2,1-3H3/t2*18-,20?;14-,16-;12-,14?;;;2*7-/m1001..10/s1
• InChIKey: FIGKWDBVATWDIX-NQBXQXKOSA-N
• XLogP: 11.90
• TPSA: 739.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2708.14
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 158040212) is bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O)ccc2C1=O.CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O)ccc2C1=O.CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O.CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O.CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.O=C1CCC(N2Cc3cc(O[C@@H]4CCNC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(O[C@H]4CCNC4)ccc3C2=O)C(=O)C1.

What is the InChIKey of bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FIGKWDBVATWDIX-NQBXQXKOSA-N. The full InChI is InChI=1S/2C26H37N3O7.C18H20N2O4.C17H19N3O4.2C17H22N2O5.2C9H17NO3/c2*1-25(2,3)35-21(30)10-9-20(22(27)31)29-14-16-13-17(7-8-19(16)23(29)32)34-18-11-12-28(15-18)24(33)36-26(4,5)6;21-12-1-4-16(17(22)8-12)20-10-11-7-13(2-3-15(11)18(20)23)24-14-5-6-19-9-14;21-15-4-3-14(16(22)19-15)20-9-10-7-11(1-2-13(10)17(20)23)24-12-5-6-18-8-12;2*1-17(2,3)24-14(21)7-6-13(15(18)22)19-9-10-8-11(20)4-5-12(10)16(19)23;2*1-9(2,3)13-8(12)10-5-4-7(11)6-10/h2*7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31);2-3,7,14,16,19H,1,4-6,8-10H2;1-2,7,12,14,18H,3-6,8-9H2,(H,19,21,22);2*4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);2*7,11H,4-6H2,1-3H3/t2*18-,20?;14-,16-;12-,14?;;;2*7-/m1001..10/s1.

What are the key properties of bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 2708.14 g/mol, XLogP of 11.90, 30 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);tert-butyl (3R)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 158040212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).