5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C21H21N3O6 — CID 67332725

IUPAC5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESNC(=O)CCC(C(=O)O)N1Cc2c(OCc3ccc(C(N)=O)cc3)cccc2C1=O
InChIInChI=1S/C21H21N3O6/c22-18(25)9-8-16(21(28)29)24-10-15-14(20(24)27)2-1-3-17(15)30-11-12-4-6-13(7-5-12)19(23)26/h1-7,16H,8-11H2,(H2,22,25)(H2,23,26)(H,28,29)
InChIKeyNFOYYYOQMDJBGG-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.04
Rot. Bonds9

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

5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 67332725) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID67332725
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESNC(=O)CCC(C(=O)O)N1Cc2c(OCc3ccc(C(N)=O)cc3)cccc2C1=O
InChIInChI=1S/C21H21N3O6/c22-18(25)9-8-16(21(28)29)24-10-15-14(20(24)27)2-1-3-17(15)30-11-12-4-6-13(7-5-12)19(23)26/h1-7,16H,8-11H2,(H2,22,25)(H2,23,26)(H,28,29)
InChIKeyNFOYYYOQMDJBGG-UHFFFAOYSA-N
XLogP1.04
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-[7-[[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 67336503
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
5-amino-5-oxo-2-(3-oxo-7-propyl-1H-isoindol-2-yl)pentanoic acid
CID 22612834
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-[[4-[(oxan-4-ylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67332612
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
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
methyl 5-amino-2-[7-[(1-methylbenzimidazol-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334473
(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid
CID 137379050
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67334099

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 67332725) is 5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is NC(=O)CCC(C(=O)O)N1Cc2c(OCc3ccc(C(N)=O)cc3)cccc2C1=O.
What is the InChIKey of 5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is NFOYYYOQMDJBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c22-18(25)9-8-16(21(28)29)24-10-15-14(20(24)27)2-1-3-17(15)30-11-12-4-6-13(7-5-12)19(23)26/h1-7,16H,8-11H2,(H2,22,25)(H2,23,26)(H,28,29).
What are the key properties of 5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 411.41 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[7-[(4-carbamoylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 67332725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).