5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C27H35N3O7 — CID 67336503

IUPAC5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCOCCN(CCOC)Cc1ccc(COc2cccc3c2CN(C(CCC(N)=O)C(=O)O)C3=O)cc1
InChIInChI=1S/C27H35N3O7/c1-35-14-12-29(13-15-36-2)16-19-6-8-20(9-7-19)18-37-24-5-3-4-21-22(24)17-30(26(21)32)23(27(33)34)10-11-25(28)31/h3-9,23H,10-18H2,1-2H3,(H2,28,31)(H,33,34)
InChIKeyXIFYILKSYXSHON-UHFFFAOYSA-N
MW513.59 g/mol
LogP2.03
Rot. Bonds16

About 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 67336503) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID67336503
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCOCCN(CCOC)Cc1ccc(COc2cccc3c2CN(C(CCC(N)=O)C(=O)O)C3=O)cc1
InChIInChI=1S/C27H35N3O7/c1-35-14-12-29(13-15-36-2)16-19-6-8-20(9-7-19)18-37-24-5-3-4-21-22(24)17-30(26(21)32)23(27(33)34)10-11-25(28)31/h3-9,23H,10-18H2,1-2H3,(H2,28,31)(H,33,34)
InChIKeyXIFYILKSYXSHON-UHFFFAOYSA-N
XLogP2.03
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 67332725
5-amino-2-(7-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid
CID 22612832
butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 175766265
methyl 5-amino-4-[7-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67332612
methyl 5-amino-4-[7-[[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334668
methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67333740
5-amino-5-oxo-2-(3-oxo-7-propyl-1H-isoindol-2-yl)pentanoic acid
CID 22612834
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(2-methoxyethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 167499444
methyl 5-amino-2-[7-[(1-methylbenzimidazol-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334473
methyl 5-amino-4-[7-[[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334849
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67332761

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 67336503) is 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is COCCN(CCOC)Cc1ccc(COc2cccc3c2CN(C(CCC(N)=O)C(=O)O)C3=O)cc1.
What is the InChIKey of 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is XIFYILKSYXSHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-35-14-12-29(13-15-36-2)16-19-6-8-20(9-7-19)18-37-24-5-3-4-21-22(24)17-30(26(21)32)23(27(33)34)10-11-25(28)31/h3-9,23H,10-18H2,1-2H3,(H2,28,31)(H,33,34).
What are the key properties of 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 513.59 g/mol, XLogP of 2.03, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 67336503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).