(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

C21H20N2O5 — CID 2303089

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O5/c1-12(2)9-16(23-20(25)14-5-3-4-6-15(14)21(23)26)19(24)22-13-7-8-17-18(10-13)28-11-27-17/h3-8,10,12,16H,9,11H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyVLAMIGHVBJABBS-MRXNPFEDSA-N
MW380.40 g/mol
LogP3.06
Rot. Bonds5

About (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (PubChem CID 2303089) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
PubChem CID2303089
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O5/c1-12(2)9-16(23-20(25)14-5-3-4-6-15(14)21(23)26)19(24)22-13-7-8-17-18(10-13)28-11-27-17/h3-8,10,12,16H,9,11H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyVLAMIGHVBJABBS-MRXNPFEDSA-N
XLogP3.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281
N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 55917080
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethylphenyl)-4-methylpentanamide
CID 7067644
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41071000
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4885143
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 55540035

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (CID 2303089) is (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is CC(C)C[C@H](C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The InChIKey is VLAMIGHVBJABBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12(2)9-16(23-20(25)14-5-3-4-6-15(14)21(23)26)19(24)22-13-7-8-17-18(10-13)28-11-27-17/h3-8,10,12,16H,9,11H2,1-2H3,(H,22,24)/t16-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide has a molecular weight of 380.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 2303089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).