2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide

C23H27Cl2N3O4 — CID 132944845

IUPAC2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C23H27Cl2N3O4/c1-3-19(21(30)26-2)28(13-14-8-9-15(24)12-18(14)25)20(29)10-11-27-22(31)16-6-4-5-7-17(16)23(27)32/h4-5,8-9,12,16-17,19H,3,6-7,10-11,13H2,1-2H3,(H,26,30)/t16-,17+,19?
InChIKeyWRSXIEGFXLHLRS-JJTKIYQPSA-N
MW480.39 g/mol
LogP3.19
Rot. Bonds8

About 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132944845) has the molecular formula C23H27Cl2N3O4 and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132944845
Molecular FormulaC23H27Cl2N3O4
Molecular Weight480.39 g/mol
Exact Mass479.14
IUPAC Name2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C23H27Cl2N3O4/c1-3-19(21(30)26-2)28(13-14-8-9-15(24)12-18(14)25)20(29)10-11-27-22(31)16-6-4-5-7-17(16)23(27)32/h4-5,8-9,12,16-17,19H,3,6-7,10-11,13H2,1-2H3,(H,26,30)/t16-,17+,19?
InChIKeyWRSXIEGFXLHLRS-JJTKIYQPSA-N
XLogP3.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide 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

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132731784
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132676851
2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132625676
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132944844
(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100575748
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251169
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132681321
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132731792
(2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100741022
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-methylbutanamide
CID 132668252
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132721805
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132674945

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide (CID 132944845) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is WRSXIEGFXLHLRS-JJTKIYQPSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4/c1-3-19(21(30)26-2)28(13-14-8-9-15(24)12-18(14)25)20(29)10-11-27-22(31)16-6-4-5-7-17(16)23(27)32/h4-5,8-9,12,16-17,19H,3,6-7,10-11,13H2,1-2H3,(H,26,30)/t16-,17+,19?.
What are the key properties of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide?
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 480.39 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132944845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).