(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide

C22H22N2O4 — CID 71754998

IUPAC(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccc2c(c1)COC2=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H22N2O4/c1-13(2)9-19(24-11-14-5-3-4-6-17(14)21(24)26)20(25)23-16-7-8-18-15(10-16)12-28-22(18)27/h3-8,10,13,19H,9,11-12H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyFDXJAQGQXISWAQ-IBGZPJMESA-N
MW378.43 g/mol
LogP3.37
Rot. Bonds5

About (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide

(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide (PubChem CID 71754998) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
PubChem CID71754998
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccc2c(c1)COC2=O)N1Cc2ccccc2C1=O
InChIInChI=1S/C22H22N2O4/c1-13(2)9-19(24-11-14-5-3-4-6-17(14)21(24)26)20(25)23-16-7-8-18-15(10-16)12-28-22(18)27/h3-8,10,13,19H,9,11-12H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyFDXJAQGQXISWAQ-IBGZPJMESA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide with MolForge

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Related Compounds

(2R)-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 97265807
N-(3,5-dimethylphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905754
(2R)-N-(3,5-dichlorophenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 40559094
4-methyl-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905757
(2R)-N-(3-methoxyphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688682
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 20905699
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
(2S)-N-(2,3-dihydro-1H-inden-2-yl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 39348917
(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 71964724
3-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)butanamide
CID 860482
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 22524598
(2R)-N-(4-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92742007

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The IUPAC name of (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide (CID 71754998) is (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide.
What is the SMILES notation for (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The canonical SMILES for (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide is CC(C)C[C@@H](C(=O)Nc1ccc2c(c1)COC2=O)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
The InChIKey is FDXJAQGQXISWAQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13(2)9-19(24-11-14-5-3-4-6-17(14)21(24)26)20(25)23-16-7-8-18-15(10-16)12-28-22(18)27/h3-8,10,13,19H,9,11-12H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide?
(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide has a molecular weight of 378.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide is sourced from PubChem (CID 71754998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).