2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide

C22H28N2O3S — CID 55389161

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
SMILESCC(C)CC(C(=O)NCCSc1ccccc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H28N2O3S/c1-15(2)14-19(20(25)23-12-13-28-16-8-4-3-5-9-16)24-21(26)17-10-6-7-11-18(17)22(24)27/h3-9,15,17-19H,10-14H2,1-2H3,(H,23,25)
InChIKeyUNNVFEDHDXTDIZ-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.26
Rot. Bonds8

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide (PubChem CID 55389161) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
PubChem CID55389161
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
SMILESCC(C)CC(C(=O)NCCSc1ccccc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C22H28N2O3S/c1-15(2)14-19(20(25)23-12-13-28-16-8-4-3-5-9-16)24-21(26)17-10-6-7-11-18(17)22(24)27/h3-9,15,17-19H,10-14H2,1-2H3,(H,23,25)
InChIKeyUNNVFEDHDXTDIZ-UHFFFAOYSA-N
XLogP3.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide (CID 55389161) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide is CC(C)CC(C(=O)NCCSc1ccccc1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide?
The InChIKey is UNNVFEDHDXTDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15(2)14-19(20(25)23-12-13-28-16-8-4-3-5-9-16)24-21(26)17-10-6-7-11-18(17)22(24)27/h3-9,15,17-19H,10-14H2,1-2H3,(H,23,25).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide has a molecular weight of 400.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide is sourced from PubChem (CID 55389161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).