3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid

C91H119N13O23 — CID 163478667

About 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid

3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid (PubChem CID 163478667) has the molecular formula C91H119N13O23 and a molecular weight of 1763.02 g/mol. Its IUPAC name is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid.

Molecular Properties

• Compound Name: 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid
• PubChem CID: 163478667
• Molecular Formula: C91H119N13O23
• Molecular Weight: 1763.02 g/mol
• Exact Mass: 1761.85
• IUPAC Name: 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid
• SMILES: C.CC(C)(C)OC(=O)N[C@H](CCCCCC(=O)OCc1ccccc1)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.CC(C)(C)OC(=O)N[C@H](CCCCCC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C33H40N4O8.C24H33N5O6.C20H29NO6.C13H13N3O3.CH4/c1-33(2,3)45-32(43)35-25(14-8-5-9-16-28(39)44-20-21-11-6-4-7-12-21)29(40)34-24-15-10-13-22-23(24)19-37(31(22)42)26-17-18-27(38)36-30(26)41;1-24(2,3)35-23(34)27-17(8-4-5-12-25)20(31)26-16-9-6-7-14-15(16)13-29(22(14)33)18-10-11-19(30)28-21(18)32;1-20(2,3)27-19(25)21-16(18(23)24)12-8-5-9-13-17(22)26-14-15-10-6-4-7-11-15;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;/h4,6-7,10-13,15,25-26H,5,8-9,14,16-20H2,1-3H3,(H,34,40)(H,35,43)(H,36,38,41);6-7,9,17-18H,4-5,8,10-13,25H2,1-3H3,(H,26,31)(H,27,34)(H,28,30,32);4,6-7,10-11,16H,5,8-9,12-14H2,1-3H3,(H,21,25)(H,23,24);1-3,10H,4-6,14H2,(H,15,17,18);1H4/t25-,26?;17-,18?;16-;;/m111../s1
• InChIKey: CCRDXFYBYSHPMR-WCTOUTAXSA-N
• XLogP: 9.71
• TPSA: 514.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.02
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid?

The IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid (CID 163478667) is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid.

What is the SMILES notation for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid?

The canonical SMILES for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid is C.CC(C)(C)OC(=O)N[C@H](CCCCCC(=O)OCc1ccccc1)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.CC(C)(C)OC(=O)N[C@H](CCCCCC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid?

The InChIKey is CCRDXFYBYSHPMR-WCTOUTAXSA-N. The full InChI is InChI=1S/C33H40N4O8.C24H33N5O6.C20H29NO6.C13H13N3O3.CH4/c1-33(2,3)45-32(43)35-25(14-8-5-9-16-28(39)44-20-21-11-6-4-7-12-21)29(40)34-24-15-10-13-22-23(24)19-37(31(22)42)26-17-18-27(38)36-30(26)41;1-24(2,3)35-23(34)27-17(8-4-5-12-25)20(31)26-16-9-6-7-14-15(16)13-29(22(14)33)18-10-11-19(30)28-21(18)32;1-20(2,3)27-19(25)21-16(18(23)24)12-8-5-9-13-17(22)26-14-15-10-6-4-7-11-15;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;/h4,6-7,10-13,15,25-26H,5,8-9,14,16-20H2,1-3H3,(H,34,40)(H,35,43)(H,36,38,41);6-7,9,17-18H,4-5,8,10-13,25H2,1-3H3,(H,26,31)(H,27,34)(H,28,30,32);4,6-7,10-11,16H,5,8-9,12-14H2,1-3H3,(H,21,25)(H,23,24);1-3,10H,4-6,14H2,(H,15,17,18);1H4/t25-,26?;17-,18?;16-;;/m111../s1.

What are the key properties of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid?

3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid has a molecular weight of 1763.02 g/mol, XLogP of 9.71, 31 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;benzyl (7R)-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate;tert-butyl N-[(2R)-6-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxohexan-2-yl]carbamate;methane;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-8-phenylmethoxyoctanoic acid is sourced from PubChem (CID 163478667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).