(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide

C24H31N3O4 — CID 51513658

IUPAC(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C24H31N3O4/c1-14(2)12-19(27-23(30)17-10-5-6-11-18(17)24(27)31)22(29)25-13-20(28)26-21-15(3)8-7-9-16(21)4/h5-9,14,17-19H,10-13H2,1-4H3,(H,25,29)(H,26,28)/t17-,18+,19-/m0/s1
InChIKeyKDLLZBQBJKFOFS-OTWHNJEPSA-N
MW425.53 g/mol
LogP2.72
Rot. Bonds7

About (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide

(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide (PubChem CID 51513658) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
PubChem CID51513658
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C24H31N3O4/c1-14(2)12-19(27-23(30)17-10-5-6-11-18(17)24(27)31)22(29)25-13-20(28)26-21-15(3)8-7-9-16(21)4/h5-9,14,17-19H,10-13H2,1-4H3,(H,25,29)(H,26,28)/t17-,18+,19-/m0/s1
InChIKeyKDLLZBQBJKFOFS-OTWHNJEPSA-N
XLogP2.72
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.72
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

(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
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 78788562
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
CID 75395632
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952680
2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952683
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pentanamide
CID 51609842
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 98401781
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methylpentyl)pentanamide
CID 32613771
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 55389161
N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 112760674
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide?
The IUPAC name of (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) is (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide?
The InChIKey is KDLLZBQBJKFOFS-OTWHNJEPSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-14(2)12-19(27-23(30)17-10-5-6-11-18(17)24(27)31)22(29)25-13-20(28)26-21-15(3)8-7-9-16(21)4/h5-9,14,17-19H,10-13H2,1-4H3,(H,25,29)(H,26,28)/t17-,18+,19-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide?
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide has a molecular weight of 425.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 51513658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).