(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide

C25H34N2O4 — CID 51950156

IUPAC(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide
SMILESCC(C)C[C@H](C(=O)N[C@@H](C)c1cccc(OC(C)C)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C25H34N2O4/c1-15(2)13-22(27-24(29)20-11-6-7-12-21(20)25(27)30)23(28)26-17(5)18-9-8-10-19(14-18)31-16(3)4/h6-10,14-17,20-22H,11-13H2,1-5H3,(H,26,28)/t17-,20-,21+,22+/m0/s1
InChIKeyZYQXEWFUBRJMPA-GUGJDKNPSA-N
MW426.56 g/mol
LogP4.02
Rot. Bonds8

About (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide

(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide (PubChem CID 51950156) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide
PubChem CID51950156
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide
SMILESCC(C)C[C@H](C(=O)N[C@@H](C)c1cccc(OC(C)C)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C25H34N2O4/c1-15(2)13-22(27-24(29)20-11-6-7-12-21(20)25(27)30)23(28)26-17(5)18-9-8-10-19(14-18)31-16(3)4/h6-10,14-17,20-22H,11-13H2,1-5H3,(H,26,28)/t17-,20-,21+,22+/m0/s1
InChIKeyZYQXEWFUBRJMPA-GUGJDKNPSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 42906498
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017
(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
N-(3-bromophenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 112760674
(2R)-2-amino-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 54995688
(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
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738
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-(4-methylphenoxy)ethyl]pentanamide
CID 24681315
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
CID 75395632
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methylpentyl)pentanamide
CID 32613771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide?
The IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide (CID 51950156) is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide?
The canonical SMILES for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide is CC(C)C[C@H](C(=O)N[C@@H](C)c1cccc(OC(C)C)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide?
The InChIKey is ZYQXEWFUBRJMPA-GUGJDKNPSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-15(2)13-22(27-24(29)20-11-6-7-12-21(20)25(27)30)23(28)26-17(5)18-9-8-10-19(14-18)31-16(3)4/h6-10,14-17,20-22H,11-13H2,1-5H3,(H,26,28)/t17-,20-,21+,22+/m0/s1.
What are the key properties of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide?
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide has a molecular weight of 426.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]pentanamide is sourced from PubChem (CID 51950156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).