tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C32H43N3O8 — CID 167499418

IUPACtert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOCCOc1cc(OCc2ccc(CN3CCOCC3)cc2)c2c(c1)C(=O)N([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2
InChIInChI=1S/C32H43N3O8/c1-32(2,3)43-29(36)10-9-27(30(33)37)35-20-26-25(31(35)38)17-24(41-16-15-39-4)18-28(26)42-21-23-7-5-22(6-8-23)19-34-11-13-40-14-12-34/h5-8,17-18,27H,9-16,19-21H2,1-4H3,(H2,33,37)/t27-/m0/s1
InChIKeyHYQFEPRENPJAHK-MHZLTWQESA-N
MW597.71 g/mol
LogP3.05
Rot. Bonds14

About tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 167499418) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID167499418
Molecular FormulaC32H43N3O8
Molecular Weight597.71 g/mol
Exact Mass597.31
IUPAC Nametert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOCCOc1cc(OCc2ccc(CN3CCOCC3)cc2)c2c(c1)C(=O)N([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2
InChIInChI=1S/C32H43N3O8/c1-32(2,3)43-29(36)10-9-27(30(33)37)35-20-26-25(31(35)38)17-24(41-16-15-39-4)18-28(26)42-21-23-7-5-22(6-8-23)19-34-11-13-40-14-12-34/h5-8,17-18,27H,9-16,19-21H2,1-4H3,(H2,33,37)/t27-/m0/s1
InChIKeyHYQFEPRENPJAHK-MHZLTWQESA-N
XLogP3.05
TPSA129.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 167499418) is tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COCCOc1cc(OCc2ccc(CN3CCOCC3)cc2)c2c(c1)C(=O)N([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is HYQFEPRENPJAHK-MHZLTWQESA-N. The full InChI is InChI=1S/C32H43N3O8/c1-32(2,3)43-29(36)10-9-27(30(33)37)35-20-26-25(31(35)38)17-24(41-16-15-39-4)18-28(26)42-21-23-7-5-22(6-8-23)19-34-11-13-40-14-12-34/h5-8,17-18,27H,9-16,19-21H2,1-4H3,(H2,33,37)/t27-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 597.71 g/mol, XLogP of 3.05, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[5-(2-methoxyethoxy)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 167499418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).