methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C25H29N3O8S — CID 67366919

IUPACmethyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)=C2C1
InChIInChI=1S/C25H29N3O8S/c1-34-23(30)9-7-21(25(26)31)27-14-18-4-8-22(29)24(20(18)15-27)36-16-17-2-5-19(6-3-17)37(32,33)28-10-12-35-13-11-28/h2-6,8,14,21H,7,9-13,15-16H2,1H3,(H2,26,31)
InChIKeyKHHMKRAEJBCQMP-UHFFFAOYSA-N
MW531.59 g/mol
LogP0.62
Rot. Bonds10

About methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67366919) has the molecular formula C25H29N3O8S and a molecular weight of 531.59 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67366919
Molecular FormulaC25H29N3O8S
Molecular Weight531.59 g/mol
Exact Mass531.17
IUPAC Namemethyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)=C2C1
InChIInChI=1S/C25H29N3O8S/c1-34-23(30)9-7-21(25(26)31)27-14-18-4-8-22(29)24(20(18)15-27)36-16-17-2-5-19(6-3-17)37(32,33)28-10-12-35-13-11-28/h2-6,8,14,21H,7,9-13,15-16H2,1H3,(H2,26,31)
InChIKeyKHHMKRAEJBCQMP-UHFFFAOYSA-N
XLogP0.62
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Related Compounds

methyl 5-amino-4-[7-[(2,5-dichlorophenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67367801
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67334099
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate
CID 118538510
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
methyl 3-[benzyl-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]amino]propanoate
CID 55513242
methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67332612
methyl (2S)-2-(4-morpholin-4-ylsulfonylphenoxy)propanoate
CID 9331081
(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761548
2-oxopropyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316342
methyl 3-[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 8766278

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67366919) is methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1C=C2C=CC(=O)C(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)=C2C1.
What is the InChIKey of methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is KHHMKRAEJBCQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O8S/c1-34-23(30)9-7-21(25(26)31)27-14-18-4-8-22(29)24(20(18)15-27)36-16-17-2-5-19(6-3-17)37(32,33)28-10-12-35-13-11-28/h2-6,8,14,21H,7,9-13,15-16H2,1H3,(H2,26,31).
What are the key properties of methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 531.59 g/mol, XLogP of 0.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[7-[(4-morpholin-4-ylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67366919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).