3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide

C24H29N3O4 — CID 124726914

IUPAC3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide
SMILESCC(C)C[C@H](C(=O)Nc1cccc(C(=O)NC2CC2)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C24H29N3O4/c1-14(2)12-20(27-23(30)18-8-3-4-9-19(18)24(27)31)22(29)26-17-7-5-6-15(13-17)21(28)25-16-10-11-16/h3-7,13-14,16,18-20H,8-12H2,1-2H3,(H,25,28)(H,26,29)/t18-,19-,20-/m1/s1
InChIKeyCKTAPAWCFUCJMD-VAMGGRTRSA-N
MW423.51 g/mol
LogP2.88
Rot. Bonds7

About 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide

3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide (PubChem CID 124726914) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide
PubChem CID124726914
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide
SMILESCC(C)C[C@H](C(=O)Nc1cccc(C(=O)NC2CC2)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C24H29N3O4/c1-14(2)12-20(27-23(30)18-8-3-4-9-19(18)24(27)31)22(29)26-17-7-5-6-15(13-17)21(28)25-16-10-11-16/h3-7,13-14,16,18-20H,8-12H2,1-2H3,(H,25,28)(H,26,29)/t18-,19-,20-/m1/s1
InChIKeyCKTAPAWCFUCJMD-VAMGGRTRSA-N
XLogP2.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.88
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'}

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Related Compounds

N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 112760674
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-pyridin-4-ylpentanamide
CID 30388323
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
N-tert-butyl-4-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]benzamide
CID 46540192
3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 26004051
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chloro-4-fluorophenyl)-4-methylpentanamide
CID 51477710
3-[[(2S)-2-aminopropanoyl]amino]-N-cyclopropylbenzamide
CID 78969031
N-[2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 55548402
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(2-oxochromen-6-yl)pentanamide
CID 124840322
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 124732965
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 51513658
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxy-3-fluorophenyl)-4-methylpentanamide
CID 55916647

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide (CID 124726914) is 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide is CC(C)C[C@H](C(=O)Nc1cccc(C(=O)NC2CC2)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide?
The InChIKey is CKTAPAWCFUCJMD-VAMGGRTRSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-14(2)12-20(27-23(30)18-8-3-4-9-19(18)24(27)31)22(29)26-17-7-5-6-15(13-17)21(28)25-16-10-11-16/h3-7,13-14,16,18-20H,8-12H2,1-2H3,(H,25,28)(H,26,29)/t18-,19-,20-/m1/s1.
What are the key properties of 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide?
3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide has a molecular weight of 423.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 124726914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).