3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide

C24H27N3O4 — CID 51956664

IUPAC3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H27N3O4/c1-4-12-25-21(28)16-8-7-9-17(14-16)26-22(29)20(13-15(2)3)27-23(30)18-10-5-6-11-19(18)24(27)31/h5-11,14-15,20H,4,12-13H2,1-3H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyLYRDCCRCNOXDTP-FQEVSTJZSA-N
MW421.50 g/mol
LogP3.48
Rot. Bonds8

About 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide

3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide (PubChem CID 51956664) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide
PubChem CID51956664
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H27N3O4/c1-4-12-25-21(28)16-8-7-9-17(14-16)26-22(29)20(13-15(2)3)27-23(30)18-10-5-6-11-19(18)24(27)31/h5-11,14-15,20H,4,12-13H2,1-3H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyLYRDCCRCNOXDTP-FQEVSTJZSA-N
XLogP3.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19167960
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281
2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1217246
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-propylbenzamide
CID 79011822
3-[(2-amino-3-methylbutanoyl)amino]-N-propylbenzamide
CID 43700232
3-[(2-hydroxy-2-phenylacetyl)amino]-N-propylbenzamide
CID 111536692
3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 9451739
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
[2-oxo-2-(propylamino)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408473

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide?
The IUPAC name of 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide (CID 51956664) is 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide?
The canonical SMILES for 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide is CCCNC(=O)c1cccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide?
The InChIKey is LYRDCCRCNOXDTP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-12-25-21(28)16-8-7-9-17(14-16)26-22(29)20(13-15(2)3)27-23(30)18-10-5-6-11-19(18)24(27)31/h5-11,14-15,20H,4,12-13H2,1-3H3,(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide?
3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide has a molecular weight of 421.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide is sourced from PubChem (CID 51956664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).