tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione

C89H113N9O22S — CID 158727382

IUPACtert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione
SMILESC.C.C.CC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(O)cc2)C1.CC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(OCCN3C(=O)CCC3=O)cc2)C1.CS(=O)(=O)OCCN1C(=O)CCC1=O.O=C1NCc2ccc(OC[C@H]3CNC[C@H]3c3ccc(OCCN4C(=O)CCC4=O)cc3)cc21
InChIInChI=1S/C30H35N3O7.C25H27N3O5.C24H28N2O5.C7H11NO5S.3CH4/c1-30(2,3)40-29(37)32-16-21(18-39-23-9-6-20-15-31-28(36)24(20)14-23)25(17-32)19-4-7-22(8-5-19)38-13-12-33-26(34)10-11-27(33)35;29-23-7-8-24(30)28(23)9-10-32-19-4-1-16(2-5-19)22-14-26-12-18(22)15-33-20-6-3-17-13-27-25(31)21(17)11-20;1-24(2,3)31-23(29)26-12-17(21(13-26)15-4-7-18(27)8-5-15)14-30-19-9-6-16-11-25-22(28)20(16)10-19;1-14(11,12)13-5-4-8-6(9)2-3-7(8)10;;;/h4-9,14,21,25H,10-13,15-18H2,1-3H3,(H,31,36);1-6,11,18,22,26H,7-10,12-15H2,(H,27,31);4-10,17,21,27H,11-14H2,1-3H3,(H,25,28);2-5H2,1H3;3*1H4/t21-,25+;18-,22+;17-,21+;;;;/m111..../s1
InChIKeyIKRHAAWFBHGKGN-IWKLKPOWSA-N
MW1692.99 g/mol
LogP10.01
Rot. Bonds24

About tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione

tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione (PubChem CID 158727382) has the molecular formula C89H113N9O22S and a molecular weight of 1692.99 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione
PubChem CID158727382
Molecular FormulaC89H113N9O22S
Molecular Weight1692.99 g/mol
Exact Mass1691.77
IUPAC Nametert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione
SMILESC.C.C.CC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(O)cc2)C1.CC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(OCCN3C(=O)CCC3=O)cc2)C1.CS(=O)(=O)OCCN1C(=O)CCC1=O.O=C1NCc2ccc(OC[C@H]3CNC[C@H]3c3ccc(OCCN4C(=O)CCC4=O)cc3)cc21
InChIInChI=1S/C30H35N3O7.C25H27N3O5.C24H28N2O5.C7H11NO5S.3CH4/c1-30(2,3)40-29(37)32-16-21(18-39-23-9-6-20-15-31-28(36)24(20)14-23)25(17-32)19-4-7-22(8-5-19)38-13-12-33-26(34)10-11-27(33)35;29-23-7-8-24(30)28(23)9-10-32-19-4-1-16(2-5-19)22-14-26-12-18(22)15-33-20-6-3-17-13-27-25(31)21(17)11-20;1-24(2,3)31-23(29)26-12-17(21(13-26)15-4-7-18(27)8-5-15)14-30-19-9-6-16-11-25-22(28)20(16)10-19;1-14(11,12)13-5-4-8-6(9)2-3-7(8)10;;;/h4-9,14,21,25H,10-13,15-18H2,1-3H3,(H,31,36);1-6,11,18,22,26H,7-10,12-15H2,(H,27,31);4-10,17,21,27H,11-14H2,1-3H3,(H,25,28);2-5H2,1H3;3*1H4/t21-,25+;18-,22+;17-,21+;;;;/m111..../s1
InChIKeyIKRHAAWFBHGKGN-IWKLKPOWSA-N
XLogP10.01
TPSA380.30 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.99
LogP ≤ 510.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione (CID 158727382) is tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione is C.C.C.CC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(O)cc2)C1.CC(C)(C)OC(=O)N1C[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(OCCN3C(=O)CCC3=O)cc2)C1.CS(=O)(=O)OCCN1C(=O)CCC1=O.O=C1NCc2ccc(OC[C@H]3CNC[C@H]3c3ccc(OCCN4C(=O)CCC4=O)cc3)cc21.
What is the InChIKey of tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione?
The InChIKey is IKRHAAWFBHGKGN-IWKLKPOWSA-N. The full InChI is InChI=1S/C30H35N3O7.C25H27N3O5.C24H28N2O5.C7H11NO5S.3CH4/c1-30(2,3)40-29(37)32-16-21(18-39-23-9-6-20-15-31-28(36)24(20)14-23)25(17-32)19-4-7-22(8-5-19)38-13-12-33-26(34)10-11-27(33)35;29-23-7-8-24(30)28(23)9-10-32-19-4-1-16(2-5-19)22-14-26-12-18(22)15-33-20-6-3-17-13-27-25(31)21(17)11-20;1-24(2,3)31-23(29)26-12-17(21(13-26)15-4-7-18(27)8-5-15)14-30-19-9-6-16-11-25-22(28)20(16)10-19;1-14(11,12)13-5-4-8-6(9)2-3-7(8)10;;;/h4-9,14,21,25H,10-13,15-18H2,1-3H3,(H,31,36);1-6,11,18,22,26H,7-10,12-15H2,(H,27,31);4-10,17,21,27H,11-14H2,1-3H3,(H,25,28);2-5H2,1H3;3*1H4/t21-,25+;18-,22+;17-,21+;;;;/m111..../s1.
What are the key properties of tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione?
tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione has a molecular weight of 1692.99 g/mol, XLogP of 10.01, 24 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-(4-hydroxyphenyl)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidine-1-carboxylate;2-(2,5-dioxopyrrolidin-1-yl)ethyl methanesulfonate;methane;1-[2-[4-[(3R,4R)-4-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]pyrrolidin-3-yl]phenoxy]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158727382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).