tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C30H40N2O10S — CID 146502271

IUPACtert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)cc1
InChIInChI=1S/C30H40N2O10S/c1-21-5-8-24(9-6-21)43(36,37)41-18-16-39-14-13-38-15-17-40-23-7-10-25-22(19-23)20-32(29(25)35)26(28(31)34)11-12-27(33)42-30(2,3)4/h5-10,19,26H,11-18,20H2,1-4H3,(H2,31,34)
InChIKeyYZIULPQURAZFMM-UHFFFAOYSA-N
MW620.72 g/mol
LogP2.74
Rot. Bonds17

About tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 146502271) has the molecular formula C30H40N2O10S and a molecular weight of 620.72 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID146502271
Molecular FormulaC30H40N2O10S
Molecular Weight620.72 g/mol
Exact Mass620.24
IUPAC Nametert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)cc1
InChIInChI=1S/C30H40N2O10S/c1-21-5-8-24(9-6-21)43(36,37)41-18-16-39-14-13-38-15-17-40-23-7-10-25-22(19-23)20-32(29(25)35)26(28(31)34)11-12-27(33)42-30(2,3)4/h5-10,19,26H,11-18,20H2,1-4H3,(H2,31,34)
InChIKeyYZIULPQURAZFMM-UHFFFAOYSA-N
XLogP2.74
TPSA160.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
CID 134582478
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
tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579721
tert-butyl 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626
tert-butyl 5-amino-4-[6-(4-bromo-1-methyl-5-phenylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 146502271) is tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc3c(c2)CN(C(CCC(=O)OC(C)(C)C)C(N)=O)C3=O)cc1.
What is the InChIKey of tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is YZIULPQURAZFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O10S/c1-21-5-8-24(9-6-21)43(36,37)41-18-16-39-14-13-38-15-17-40-23-7-10-25-22(19-23)20-32(29(25)35)26(28(31)34)11-12-27(33)42-30(2,3)4/h5-10,19,26H,11-18,20H2,1-4H3,(H2,31,34).
What are the key properties of tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 620.72 g/mol, XLogP of 2.74, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 146502271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).