[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C24H26N2O5 — CID 11909831

IUPAC[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C24H26N2O5/c1-15(22(28)25-18-11-10-16-6-2-3-7-17(16)14-18)31-21(27)12-13-26-23(29)19-8-4-5-9-20(19)24(26)30/h2-3,6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1H3,(H,25,28)/t15-,19+,20+/m1/s1
InChIKeyNUOUXFZPVLBWMK-XPGWFJOJSA-N
MW422.48 g/mol
LogP3.28
Rot. Bonds6

About [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 11909831) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID11909831
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C24H26N2O5/c1-15(22(28)25-18-11-10-16-6-2-3-7-17(16)14-18)31-21(27)12-13-26-23(29)19-8-4-5-9-20(19)24(26)30/h2-3,6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1H3,(H,25,28)/t15-,19+,20+/m1/s1
InChIKeyNUOUXFZPVLBWMK-XPGWFJOJSA-N
XLogP3.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-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

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909813
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7634998
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635214
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51454559
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 42899080
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 51492454
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11924666
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657857
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635282
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11899160
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635300
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061826

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 11909831) is [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is C[C@@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is NUOUXFZPVLBWMK-XPGWFJOJSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-15(22(28)25-18-11-10-16-6-2-3-7-17(16)14-18)31-21(27)12-13-26-23(29)19-8-4-5-9-20(19)24(26)30/h2-3,6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1H3,(H,25,28)/t15-,19+,20+/m1/s1.
What are the key properties of [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 422.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 11909831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).