tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate

C68H76N8O11 — CID 176888224

IUPACtert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)[C@H](C[C@@H](C(N)=O)N1Cc2cc(O[C@H]3CCN(Cc4cc5ccc(C6CCOCC6)cc5cn4)C3)ccc2C1=O)N1C(=O)CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc6ccc(C7CCOCC7)cc6cn5)C4)ccc3C2=O)C1=O
InChIInChI=1S/C68H76N8O11/c1-68(2,3)87-67(82)61(32-60(63(69)78)75-36-50-31-54(9-11-58(50)65(75)80)86-56-15-21-73(40-56)38-52-29-46-7-5-44(27-48(46)34-71-52)42-18-24-84-25-19-42)76-62(77)13-12-59(66(76)81)74-35-49-30-53(8-10-57(49)64(74)79)85-55-14-20-72(39-55)37-51-28-45-6-4-43(26-47(45)33-70-51)41-16-22-83-23-17-41/h4-11,26-31,33-34,41-42,55-56,59-61H,12-25,32,35-40H2,1-3H3,(H2,69,78)/t55-,56-,59-,60-,61-/m0/s1
InChIKeyZQIIYSYRYRSDMP-QZHLYEGHSA-N
MW1181.40 g/mol
LogP7.96
Rot. Bonds17

About tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate

tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate (PubChem CID 176888224) has the molecular formula C68H76N8O11 and a molecular weight of 1181.40 g/mol. Its IUPAC name is tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate
PubChem CID176888224
Molecular FormulaC68H76N8O11
Molecular Weight1181.40 g/mol
Exact Mass1180.56
IUPAC Nametert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)[C@H](C[C@@H](C(N)=O)N1Cc2cc(O[C@H]3CCN(Cc4cc5ccc(C6CCOCC6)cc5cn4)C3)ccc2C1=O)N1C(=O)CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc6ccc(C7CCOCC7)cc6cn5)C4)ccc3C2=O)C1=O
InChIInChI=1S/C68H76N8O11/c1-68(2,3)87-67(82)61(32-60(63(69)78)75-36-50-31-54(9-11-58(50)65(75)80)86-56-15-21-73(40-56)38-52-29-46-7-5-44(27-48(46)34-71-52)42-18-24-84-25-19-42)76-62(77)13-12-59(66(76)81)74-35-49-30-53(8-10-57(49)64(74)79)85-55-14-20-72(39-55)37-51-28-45-6-4-43(26-47(45)33-70-51)41-16-22-83-23-17-41/h4-11,26-31,33-34,41-42,55-56,59-61H,12-25,32,35-40H2,1-3H3,(H2,69,78)/t55-,56-,59-,60-,61-/m0/s1
InChIKeyZQIIYSYRYRSDMP-QZHLYEGHSA-N
XLogP7.96
TPSA216.57 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.40
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708472
(3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174197860
3-[6-[(3S)-1-(2,6-naphthyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708255
5-amino-4-[6-[1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 174211327
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
CID 134579943
3-[6-[(3S)-1-[[2-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707886
(3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708179
3-[6-[(3S)-1-(1,6-naphthyridin-7-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174196717
tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;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 (3R)-3-hydroxypyrrolidine-1-carboxylate;(4S)-4-[3-oxo-6-[(3S)-pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 167652620
3-[6-[(3S)-1-[(Z)-3-amino-2-[[3-(oxan-4-yl)phenyl]iminomethyl]prop-2-enyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178140242
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]piperidine-1-carboxylate
CID 166154254
(3R)-3-[6-[(3S)-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707772

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate (CID 176888224) is tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate is CC(C)(C)OC(=O)[C@H](C[C@@H](C(N)=O)N1Cc2cc(O[C@H]3CCN(Cc4cc5ccc(C6CCOCC6)cc5cn4)C3)ccc2C1=O)N1C(=O)CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc6ccc(C7CCOCC7)cc6cn5)C4)ccc3C2=O)C1=O.
What is the InChIKey of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate?
The InChIKey is ZQIIYSYRYRSDMP-QZHLYEGHSA-N. The full InChI is InChI=1S/C68H76N8O11/c1-68(2,3)87-67(82)61(32-60(63(69)78)75-36-50-31-54(9-11-58(50)65(75)80)86-56-15-21-73(40-56)38-52-29-46-7-5-44(27-48(46)34-71-52)42-18-24-84-25-19-42)76-62(77)13-12-59(66(76)81)74-35-49-30-53(8-10-57(49)64(74)79)85-55-14-20-72(39-55)37-51-28-45-6-4-43(26-47(45)33-70-51)41-16-22-83-23-17-41/h4-11,26-31,33-34,41-42,55-56,59-61H,12-25,32,35-40H2,1-3H3,(H2,69,78)/t55-,56-,59-,60-,61-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate?
tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate has a molecular weight of 1181.40 g/mol, XLogP of 7.96, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[7-(oxan-4-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 176888224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).