[3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate

C27H30N2O5S — CID 55433524

IUPAC[3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)Oc1cccc(C(=O)NCc2ccccc2)c1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C27H30N2O5S/c1-35-15-14-23(29-25(31)21-12-5-6-13-22(21)26(29)32)27(33)34-20-11-7-10-19(16-20)24(30)28-17-18-8-3-2-4-9-18/h2-4,7-11,16,21-23H,5-6,12-15,17H2,1H3,(H,28,30)
InChIKeyQGQDIMGRICVEMP-UHFFFAOYSA-N
MW494.61 g/mol
LogP3.82
Rot. Bonds9

About [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate

[3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 55433524) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID55433524
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name[3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCCC(C(=O)Oc1cccc(C(=O)NCc2ccccc2)c1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C27H30N2O5S/c1-35-15-14-23(29-25(31)21-12-5-6-13-22(21)26(29)32)27(33)34-20-11-7-10-19(16-20)24(30)28-17-18-8-3-2-4-9-18/h2-4,7-11,16,21-23H,5-6,12-15,17H2,1H3,(H,28,30)
InChIKeyQGQDIMGRICVEMP-UHFFFAOYSA-N
XLogP3.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 40938110
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55433580
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55879584
N-(3-acetylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 17476216
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetylphenyl)-4-methylsulfanylbutanamide
CID 51531916
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55432952
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
CID 124772166
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180379
4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180377
N-[3-[[(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 98397832
[1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928270
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate (CID 55433524) is [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate is CSCCC(C(=O)Oc1cccc(C(=O)NCc2ccccc2)c1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is QGQDIMGRICVEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-35-15-14-23(29-25(31)21-12-5-6-13-22(21)26(29)32)27(33)34-20-11-7-10-19(16-20)24(30)28-17-18-8-3-2-4-9-18/h2-4,7-11,16,21-23H,5-6,12-15,17H2,1H3,(H,28,30).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate?
[3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 494.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 55433524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).