tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate

C66H70F2N8O11 — CID 176888249

IUPACtert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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](CC(C(N)=O)N1Cc2cc(O[C@H]3CCN(Cc4cc(F)c5nc([C@@H]6CCOC6)ccc5c4)C3)ccc2C1=O)N1C(=O)CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc(F)c6nc([C@@H]7CCOC7)ccc6c5)C4)ccc3C2=O)C1=O
InChIInChI=1S/C66H70F2N8O11/c1-66(2,3)87-65(82)57(28-56(61(69)78)75-32-44-27-46(7-9-50(44)63(75)80)86-48-15-19-73(34-48)30-38-23-40-5-11-54(42-17-21-84-36-42)71-60(40)52(68)25-38)76-58(77)13-12-55(64(76)81)74-31-43-26-45(6-8-49(43)62(74)79)85-47-14-18-72(33-47)29-37-22-39-4-10-53(41-16-20-83-35-41)70-59(39)51(67)24-37/h4-11,22-27,41-42,47-48,55-57H,12-21,28-36H2,1-3H3,(H2,69,78)/t41-,42-,47+,48+,55+,56?,57+/m1/s1
InChIKeyMBVZVDUDVFZHHT-FVXMVETCSA-N
MW1189.33 g/mol
LogP7.46
Rot. Bonds17

About tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate (PubChem CID 176888249) has the molecular formula C66H70F2N8O11 and a molecular weight of 1189.33 g/mol. Its IUPAC name is tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate
PubChem CID176888249
Molecular FormulaC66H70F2N8O11
Molecular Weight1189.33 g/mol
Exact Mass1188.51
IUPAC Nametert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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](CC(C(N)=O)N1Cc2cc(O[C@H]3CCN(Cc4cc(F)c5nc([C@@H]6CCOC6)ccc5c4)C3)ccc2C1=O)N1C(=O)CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc(F)c6nc([C@@H]7CCOC7)ccc6c5)C4)ccc3C2=O)C1=O
InChIInChI=1S/C66H70F2N8O11/c1-66(2,3)87-65(82)57(28-56(61(69)78)75-32-44-27-46(7-9-50(44)63(75)80)86-48-15-19-73(34-48)30-38-23-40-5-11-54(42-17-21-84-36-42)71-60(40)52(68)25-38)76-58(77)13-12-55(64(76)81)74-31-43-26-45(6-8-49(43)62(74)79)85-47-14-18-72(33-47)29-37-22-39-4-10-53(41-16-20-83-35-41)70-59(39)51(67)24-37/h4-11,22-27,41-42,47-48,55-57H,12-21,28-36H2,1-3H3,(H2,69,78)/t41-,42-,47+,48+,55+,56?,57+/m1/s1
InChIKeyMBVZVDUDVFZHHT-FVXMVETCSA-N
XLogP7.46
TPSA216.57 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.33
LogP ≤ 57.46
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-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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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Related Compounds

example S131 [WO2024006881]
CID 170708061
3-[4-[7-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
CID 156805953
[(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen
CID 157310861
CID 157873949
CID 157873949
2-[1-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;2-[1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetamide;ethyl 4-[2-[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]benzoate;2-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]acetamide;methyl 2-[1-[(E)-3-(3-fluoro-5-methylphenyl)prop-2-enoyl]piperidin-4-yl]-2-[[4-(1H-indol-3-yl)cyclohexyl]amino]acetate
CID 161787789
3-[4-[7-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]heptyl]-7-oxo-3,9-dihydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-8-yl]piperidine-2,6-dione
CID 166660964
3-[6-[(3S)-1-[(4-fluoro-2-methylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707761
(3S)-3-[6-[(3S,4R)-1-[[8-fluoro-2-[(3R)-oxolan-3-yl]quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707783
3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707805
(3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707813
3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707834
3-[6-[(3S,4R)-1-[[8-fluoro-2-(oxan-4-yl)quinolin-6-yl]methyl]-4-methylpyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707853

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate (CID 176888249) is tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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](CC(C(N)=O)N1Cc2cc(O[C@H]3CCN(Cc4cc(F)c5nc([C@@H]6CCOC6)ccc5c4)C3)ccc2C1=O)N1C(=O)CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc(F)c6nc([C@@H]7CCOC7)ccc6c5)C4)ccc3C2=O)C1=O.
What is the InChIKey of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate?
The InChIKey is MBVZVDUDVFZHHT-FVXMVETCSA-N. The full InChI is InChI=1S/C66H70F2N8O11/c1-66(2,3)87-65(82)57(28-56(61(69)78)75-32-44-27-46(7-9-50(44)63(75)80)86-48-15-19-73(34-48)30-38-23-40-5-11-54(42-17-21-84-36-42)71-60(40)52(68)25-38)76-58(77)13-12-55(64(76)81)74-31-43-26-45(6-8-49(43)62(74)79)85-47-14-18-72(33-47)29-37-22-39-4-10-53(41-16-20-83-35-41)70-59(39)51(67)24-37/h4-11,22-27,41-42,47-48,55-57H,12-21,28-36H2,1-3H3,(H2,69,78)/t41-,42-,47+,48+,55+,56?,57+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-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-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate has a molecular weight of 1189.33 g/mol, XLogP of 7.46, 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-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 176888249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).