2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione

C20H21N3O5S — CID 7858166

IUPAC2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione
SMILESCSC[C@H](C(=O)N1C(=O)c2cccc(N)c2C1=O)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H21N3O5S/c1-29-9-14(22-16(24)10-5-2-3-6-11(10)17(22)25)19(27)23-18(26)12-7-4-8-13(21)15(12)20(23)28/h4,7-8,10-11,14H,2-3,5-6,9,21H2,1H3/t10-,11-,14-/m1/s1
InChIKeyBVOKSQCWOFKQOE-JTNHKYCSSA-N
MW415.47 g/mol
LogP1.30
Rot. Bonds4

About 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione

2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione (PubChem CID 7858166) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione
PubChem CID7858166
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione
SMILESCSC[C@H](C(=O)N1C(=O)c2cccc(N)c2C1=O)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H21N3O5S/c1-29-9-14(22-16(24)10-5-2-3-6-11(10)17(22)25)19(27)23-18(26)12-7-4-8-13(21)15(12)20(23)28/h4,7-8,10-11,14H,2-3,5-6,9,21H2,1H3/t10-,11-,14-/m1/s1
InChIKeyBVOKSQCWOFKQOE-JTNHKYCSSA-N
XLogP1.30
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate
CID 2376050
4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione
CID 61178517
4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione
CID 64822356
2-[1-[3-(methylamino)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 119491952
4-(4-amino-1,3-dioxoisoindol-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993073
4-amino-2-[(Z)-but-2-enoyl]isoindole-1,3-dione
CID 97305211
2-(4-amino-1,3-dioxoisoindol-2-yl)-N-cyclopropylpropanamide
CID 115569478
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methylsulfanylpropanoate
CID 3878685
4-amino-2-[2-(azetidin-3-ylidene)propanoyl]isoindole-1,3-dione
CID 116675265
4-amino-2-[2-[(2-methylpropan-2-yl)oxy]acetyl]isoindole-1,3-dione
CID 115949870
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione (CID 7858166) is 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione is CSC[C@H](C(=O)N1C(=O)c2cccc(N)c2C1=O)N1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione?
The InChIKey is BVOKSQCWOFKQOE-JTNHKYCSSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-29-9-14(22-16(24)10-5-2-3-6-11(10)17(22)25)19(27)23-18(26)12-7-4-8-13(21)15(12)20(23)28/h4,7-8,10-11,14H,2-3,5-6,9,21H2,1H3/t10-,11-,14-/m1/s1.
What are the key properties of 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione?
2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione has a molecular weight of 415.47 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoyl]-4-aminoisoindole-1,3-dione is sourced from PubChem (CID 7858166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).