(3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H25N3O5 — CID 72847084

IUPAC(3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)C(=O)N1C[C@@H]2CN(C(=O)CCC(=O)c3ccccc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O5/c1-21(2)19(28)23-11-15-10-22(12-20(15,13-23)18(26)27)17(25)9-8-16(24)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,26,27)/t15-,20-/m0/s1
InChIKeyOAFZEMYRSBKHPH-YWZLYKJASA-N
MW387.44 g/mol
LogP1.18
Rot. Bonds5

About (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72847084) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72847084
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name(3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)C(=O)N1C[C@@H]2CN(C(=O)CCC(=O)c3ccccc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H25N3O5/c1-21(2)19(28)23-11-15-10-22(12-20(15,13-23)18(26)27)17(25)9-8-16(24)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,26,27)/t15-,20-/m0/s1
InChIKeyOAFZEMYRSBKHPH-YWZLYKJASA-N
XLogP1.18
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72844270
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156603715
(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50967946
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491
(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682311
(3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 122557235
(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806566
1-(2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl)-4-phenylbutane-1,4-dione
CID 71921884
(3aS,6aR)-2-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684023
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704035

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72847084) is (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN(C)C(=O)N1C[C@@H]2CN(C(=O)CCC(=O)c3ccccc3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OAFZEMYRSBKHPH-YWZLYKJASA-N. The full InChI is InChI=1S/C20H25N3O5/c1-21(2)19(28)23-11-15-10-22(12-20(15,13-23)18(26)27)17(25)9-8-16(24)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,26,27)/t15-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72847084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).