(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide

C25H26N2O3 — CID 9452125

IUPAC(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
SMILESC[C@@H](C(=O)NCC(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C25H26N2O3/c1-17(27-24(29)20-14-8-9-15-21(20)25(27)30)23(28)26-16-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,17,20-22H,14-16H2,1H3,(H,26,28)/t17-,20-,21-/m0/s1
InChIKeyDQPCXQOQNBWZPD-YYWHXJBOSA-N
MW402.49 g/mol
LogP3.27
Rot. Bonds6

About (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide (PubChem CID 9452125) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
PubChem CID9452125
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
SMILESC[C@@H](C(=O)NCC(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C25H26N2O3/c1-17(27-24(29)20-14-8-9-15-21(20)25(27)30)23(28)26-16-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,17,20-22H,14-16H2,1H3,(H,26,28)/t17-,20-,21-/m0/s1
InChIKeyDQPCXQOQNBWZPD-YYWHXJBOSA-N
XLogP3.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide 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

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 6598861
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
CID 112791234
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-ylmethyl)propanamide
CID 92806286
(3aR,7aR)-2-[(2R)-1-oxo-1-phenylpropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124747126
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 17393805
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide
CID 6599016
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 11939645
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 92784201
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51968212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide?
The IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide (CID 9452125) is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide.
What is the SMILES notation for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide?
The canonical SMILES for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide is C[C@@H](C(=O)NCC(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide?
The InChIKey is DQPCXQOQNBWZPD-YYWHXJBOSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17(27-24(29)20-14-8-9-15-21(20)25(27)30)23(28)26-16-22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,17,20-22H,14-16H2,1H3,(H,26,28)/t17-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide?
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide has a molecular weight of 402.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide is sourced from PubChem (CID 9452125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).