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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C69H95N9O19 — CID 157383309

IUPACtert-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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(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)N1CC[C@H](O)C1.O=C1CC[C@H](N2Cc3cc(O[C@@H]4CCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H37N3O7.C17H19N3O4.C17H22N2O5.C9H17NO3/c1-25(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;21-15-4-3-14(16(22)19-15)20-9-10-7-11(1-2-13(10)17(20)23)24-12-5-6-18-8-12;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;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31);1-2,7,12,14,18H,3-6,8-9H2,(H,19,21,22);4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);7,11H,4-6H2,1-3H3/t18-,20?;12-,14+;;7-/m11.0/s1
InChIKeyBLDHVYNZGMUBNO-UHJWXMGQSA-N
MW1354.56 g/mol
LogP5.51
Rot. Bonds15

About 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 157383309) has the molecular formula C69H95N9O19 and a molecular weight of 1354.56 g/mol. Its IUPAC name is 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Nametert-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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID157383309
Molecular FormulaC69H95N9O19
Molecular Weight1354.56 g/mol
Exact Mass1353.67
IUPAC Nametert-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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(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)N1CC[C@H](O)C1.O=C1CC[C@H](N2Cc3cc(O[C@@H]4CCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H37N3O7.C17H19N3O4.C17H22N2O5.C9H17NO3/c1-25(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;21-15-4-3-14(16(22)19-15)20-9-10-7-11(1-2-13(10)17(20)23)24-12-5-6-18-8-12;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;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31);1-2,7,12,14,18H,3-6,8-9H2,(H,19,21,22);4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);7,11H,4-6H2,1-3H3/t18-,20?;12-,14+;;7-/m11.0/s1
InChIKeyBLDHVYNZGMUBNO-UHJWXMGQSA-N
XLogP5.51
TPSA375.91 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.56
LogP ≤ 55.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-[3-[ethyl-[3-[2-[[4-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl-(2-methoxyethyl)amino]ethoxy]propyl]amino]propyl]carbamate
CID 132147259
3-[6-[(1S,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296772
3-[6-[2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296859
3-[6-[2-[4-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566254
3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566255
3-[6-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566286
3-[6-[2-[5-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566291
3-[7-[2-[5-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566524
3-[7-[2-[5-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146566528
3-[6-[(1S,2R)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151871818
3-[6-[(1R,2S)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151871819
3-[6-[(1R,2R)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151871820

Frequently Asked Questions

What is the IUPAC name of 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 157383309) is 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 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-hydroxypyrrolidine-1-carboxylate;(3S)-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[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2C1=O.CC(C)(C)OC(=O)N1CC[C@H](O)C1.O=C1CC[C@H](N2Cc3cc(O[C@@H]4CCNC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BLDHVYNZGMUBNO-UHJWXMGQSA-N. The full InChI is InChI=1S/C26H37N3O7.C17H19N3O4.C17H22N2O5.C9H17NO3/c1-25(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;21-15-4-3-14(16(22)19-15)20-9-10-7-11(1-2-13(10)17(20)23)24-12-5-6-18-8-12;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;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7-8,13,18,20H,9-12,14-15H2,1-6H3,(H2,27,31);1-2,7,12,14,18H,3-6,8-9H2,(H,19,21,22);4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);7,11H,4-6H2,1-3H3/t18-,20?;12-,14+;;7-/m11.0/s1.
What are the key properties of 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1354.56 g/mol, XLogP of 5.51, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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-hydroxypyrrolidine-1-carboxylate;(3S)-3-[3-oxo-6-[(3R)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 157383309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).