2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide

C26H27N3O4 — CID 51525831

IUPAC2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C26H27N3O4/c1-17(18-9-3-2-4-10-18)27-24(31)21-13-7-8-14-22(21)28-23(30)15-16-29-25(32)19-11-5-6-12-20(19)26(29)33/h2-10,13-14,17,19-20H,11-12,15-16H2,1H3,(H,27,31)(H,28,30)/t17-,19-,20-/m0/s1
InChIKeyUSZKNERQFHMCFU-IHPCNDPISA-N
MW445.52 g/mol
LogP3.46
Rot. Bonds7

About 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide

2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 51525831) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID51525831
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C26H27N3O4/c1-17(18-9-3-2-4-10-18)27-24(31)21-13-7-8-14-22(21)28-23(30)15-16-29-25(32)19-11-5-6-12-20(19)26(29)33/h2-10,13-14,17,19-20H,11-12,15-16H2,1H3,(H,27,31)(H,28,30)/t17-,19-,20-/m0/s1
InChIKeyUSZKNERQFHMCFU-IHPCNDPISA-N
XLogP3.46
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide with MolForge

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Related Compounds

2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124823995
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetylphenyl)propanamide
CID 9120134
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-(2-methoxyethyl)benzamide
CID 19916413
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopentylbenzamide
CID 9467589
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
2-(3-chloropropanoylamino)-N-(1-phenylethyl)benzamide
CID 4157890
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 51510540
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 99941505
2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoylamino]benzamide
CID 8817453
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
CID 132761001
2-(hexanoylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 9240215

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide (CID 51525831) is 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1ccccc1NC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccccc1.
What is the InChIKey of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is USZKNERQFHMCFU-IHPCNDPISA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17(18-9-3-2-4-10-18)27-24(31)21-13-7-8-14-22(21)28-23(30)15-16-29-25(32)19-11-5-6-12-20(19)26(29)33/h2-10,13-14,17,19-20H,11-12,15-16H2,1H3,(H,27,31)(H,28,30)/t17-,19-,20-/m0/s1.
What are the key properties of 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide?
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 51525831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).