2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C25H25N3O4 — CID 124823995

IUPAC2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C25H25N3O4/c1-16(17-9-3-2-4-10-17)26-23(30)20-13-7-8-14-21(20)27-22(29)15-28-24(31)18-11-5-6-12-19(18)25(28)32/h2-10,13-14,16,18-19H,11-12,15H2,1H3,(H,26,30)(H,27,29)/t16-,18+,19+/m0/s1
InChIKeyFHOIQBUMBWRYPL-QXAKKESOSA-N
MW431.49 g/mol
LogP3.07
Rot. Bonds6

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

2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 124823995) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID124823995
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccccc1
InChIInChI=1S/C25H25N3O4/c1-16(17-9-3-2-4-10-17)26-23(30)20-13-7-8-14-21(20)27-22(29)15-28-24(31)18-11-5-6-12-19(18)25(28)32/h2-10,13-14,16,18-19H,11-12,15H2,1H3,(H,26,30)(H,27,29)/t16-,18+,19+/m0/s1
InChIKeyFHOIQBUMBWRYPL-QXAKKESOSA-N
XLogP3.07
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.07
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-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide 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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 51525831
2-[[2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 51486000
2-[[2-[(3S)-2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2454039
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 51170473
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928577
2-[[2-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 41208643
2-[(2-phenylacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1210513
1-[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl]piperidine-4-carboxamide
CID 8530568
1-[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl]piperidine-4-carboxamide
CID 8530563
2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 41192861

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 124823995) is 2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccccc1.
What is the InChIKey of 2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is FHOIQBUMBWRYPL-QXAKKESOSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16(17-9-3-2-4-10-17)26-23(30)20-13-7-8-14-21(20)27-22(29)15-28-24(31)18-11-5-6-12-19(18)25(28)32/h2-10,13-14,16,18-19H,11-12,15H2,1H3,(H,26,30)(H,27,29)/t16-,18+,19+/m0/s1.
What are the key properties of 2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 431.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 124823995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).