[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C19H25N3O6 — CID 8846230

IUPAC[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)N(C)CC(=O)NC1CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H25N3O6/c1-11(22-17(25)13-5-3-4-6-14(13)18(22)26)19(27)28-10-16(24)21(2)9-15(23)20-12-7-8-12/h3-4,11-14H,5-10H2,1-2H3,(H,20,23)/t11-,13-,14+/m0/s1
InChIKeyUPEBXPSARDCSMY-FPMFFAJLSA-N
MW391.42 g/mol
LogP-0.39
Rot. Bonds7

About [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8846230) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8846230
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)N(C)CC(=O)NC1CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C19H25N3O6/c1-11(22-17(25)13-5-3-4-6-14(13)18(22)26)19(27)28-10-16(24)21(2)9-15(23)20-12-7-8-12/h3-4,11-14H,5-10H2,1-2H3,(H,20,23)/t11-,13-,14+/m0/s1
InChIKeyUPEBXPSARDCSMY-FPMFFAJLSA-N
XLogP-0.39
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate 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-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846140
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572311
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572240
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572349
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572564
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide
CID 98378438
[2-(1-adamantylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572103
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7824549
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9416612
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572072
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572073
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845513

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 8846230) is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCC(=O)N(C)CC(=O)NC1CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is UPEBXPSARDCSMY-FPMFFAJLSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-11(22-17(25)13-5-3-4-6-14(13)18(22)26)19(27)28-10-16(24)21(2)9-15(23)20-12-7-8-12/h3-4,11-14H,5-10H2,1-2H3,(H,20,23)/t11-,13-,14+/m0/s1.
What are the key properties of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 391.42 g/mol, XLogP of -0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8846230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).