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

C64H70F2N12O11 — CID 176888245

IUPACtert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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](C[C@@H](C(N)=O)N1Cc2cc(O[C@H]3CCN(Cc4cc5cnc(N6CCOCC6)nc5cc4F)C3)ccc2C1=O)N1C(=O)CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc6cnc(N7CCOCC7)nc6cc5F)C4)ccc3C2=O)C1=O
InChIInChI=1S/C64H70F2N12O11/c1-64(2,3)89-61(84)55(28-54(57(67)80)77-34-40-25-44(5-7-48(40)59(77)82)88-46-11-13-73(36-46)32-42-23-38-30-69-63(71-52(38)27-50(42)66)75-16-20-86-21-17-75)78-56(79)9-8-53(60(78)83)76-33-39-24-43(4-6-47(39)58(76)81)87-45-10-12-72(35-45)31-41-22-37-29-68-62(70-51(37)26-49(41)65)74-14-18-85-19-15-74/h4-7,22-27,29-30,45-46,53-55H,8-21,28,31-36H2,1-3H3,(H2,67,80)/t45-,46-,53-,54-,55-/m0/s1
InChIKeyVPPLWLKSUJVKAN-JWPKYJQGSA-N
MW1221.33 g/mol
LogP4.91
Rot. Bonds17

About tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate (PubChem CID 176888245) has the molecular formula C64H70F2N12O11 and a molecular weight of 1221.33 g/mol. Its IUPAC name is tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate
PubChem CID176888245
Molecular FormulaC64H70F2N12O11
Molecular Weight1221.33 g/mol
Exact Mass1220.53
IUPAC Nametert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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](C[C@@H](C(N)=O)N1Cc2cc(O[C@H]3CCN(Cc4cc5cnc(N6CCOCC6)nc5cc4F)C3)ccc2C1=O)N1C(=O)CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc6cnc(N7CCOCC7)nc6cc5F)C4)ccc3C2=O)C1=O
InChIInChI=1S/C64H70F2N12O11/c1-64(2,3)89-61(84)55(28-54(57(67)80)77-34-40-25-44(5-7-48(40)59(77)82)88-46-11-13-73(36-46)32-42-23-38-30-69-63(71-52(38)27-50(42)66)75-16-20-86-21-17-75)78-56(79)9-8-53(60(78)83)76-33-39-24-43(4-6-47(39)58(76)81)87-45-10-12-72(35-45)31-41-22-37-29-68-62(70-51(37)26-49(41)65)74-14-18-85-19-15-74/h4-7,22-27,29-30,45-46,53-55H,8-21,28,31-36H2,1-3H3,(H2,67,80)/t45-,46-,53-,54-,55-/m0/s1
InChIKeyVPPLWLKSUJVKAN-JWPKYJQGSA-N
XLogP4.91
TPSA248.83 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.33
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate (CID 176888245) is tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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](C[C@@H](C(N)=O)N1Cc2cc(O[C@H]3CCN(Cc4cc5cnc(N6CCOCC6)nc5cc4F)C3)ccc2C1=O)N1C(=O)CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc6cnc(N7CCOCC7)nc6cc5F)C4)ccc3C2=O)C1=O.
What is the InChIKey of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate?
The InChIKey is VPPLWLKSUJVKAN-JWPKYJQGSA-N. The full InChI is InChI=1S/C64H70F2N12O11/c1-64(2,3)89-61(84)55(28-54(57(67)80)77-34-40-25-44(5-7-48(40)59(77)82)88-46-11-13-73(36-46)32-42-23-38-30-69-63(71-52(38)27-50(42)66)75-16-20-86-21-17-75)78-56(79)9-8-53(60(78)83)76-33-39-24-43(4-6-47(39)58(76)81)87-45-10-12-72(35-45)31-41-22-37-29-68-62(70-51(37)26-49(41)65)74-14-18-85-19-15-74/h4-7,22-27,29-30,45-46,53-55H,8-21,28,31-36H2,1-3H3,(H2,67,80)/t45-,46-,53-,54-,55-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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 1221.33 g/mol, XLogP of 4.91, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[(7-fluoro-2-morpholin-4-ylquinazolin-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 176888245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).