(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide

C18H22N2O5S — CID 7346494

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5S/c1-11(2)9-15(16(21)19-12-7-8-26(24,25)10-12)20-17(22)13-5-3-4-6-14(13)18(20)23/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,21)/t12-,15+/m0/s1
InChIKeySSKGPLZRNXDMPE-SWLSCSKDSA-N
MW378.45 g/mol
LogP1.00
Rot. Bonds5

About (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide (PubChem CID 7346494) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide
PubChem CID7346494
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5S/c1-11(2)9-15(16(21)19-12-7-8-26(24,25)10-12)20-17(22)13-5-3-4-6-14(13)18(20)23/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,21)/t12-,15+/m0/s1
InChIKeySSKGPLZRNXDMPE-SWLSCSKDSA-N
XLogP1.00
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.00
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

N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 124721425
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]pentanamide
CID 51405232
N-[2-(cyclohexylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 110285122
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 42901838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 2559883
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethylphenyl)-4-methylpentanamide
CID 7067644
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2420991
(2R)-N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 8760285
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)-4-methylpentanamide
CID 110418001
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylpentanamide
CID 8714159
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)pentanamide
CID 108757452

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide (CID 7346494) is (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide is CC(C)C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide?
The InChIKey is SSKGPLZRNXDMPE-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-11(2)9-15(16(21)19-12-7-8-26(24,25)10-12)20-17(22)13-5-3-4-6-14(13)18(20)23/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,21)/t12-,15+/m0/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide?
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide has a molecular weight of 378.45 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 7346494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).