[(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone

C23H30N2O2S — CID 171914464

IUPAC[(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
SMILESCc1ccccc1[C@H]1[C@H]2CN(CCSC(C)C)C[C@H]2CN1C(=O)c1ccco1
InChIInChI=1S/C23H30N2O2S/c1-16(2)28-12-10-24-13-18-14-25(23(26)21-9-6-11-27-21)22(20(18)15-24)19-8-5-4-7-17(19)3/h4-9,11,16,18,20,22H,10,12-15H2,1-3H3/t18-,20-,22-/m0/s1
InChIKeyWEMYFEUXJXYTSZ-VCOUNFBDSA-N
MW398.57 g/mol
LogP4.47
Rot. Bonds6

About [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone

[(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone (PubChem CID 171914464) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
PubChem CID171914464
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name[(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
SMILESCc1ccccc1[C@H]1[C@H]2CN(CCSC(C)C)C[C@H]2CN1C(=O)c1ccco1
InChIInChI=1S/C23H30N2O2S/c1-16(2)28-12-10-24-13-18-14-25(23(26)21-9-6-11-27-21)22(20(18)15-24)19-8-5-4-7-17(19)3/h4-9,11,16,18,20,22H,10,12-15H2,1-3H3/t18-,20-,22-/m0/s1
InChIKeyWEMYFEUXJXYTSZ-VCOUNFBDSA-N
XLogP4.47
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 171911265
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171913047
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 171909377
1-[(3aS,4R,6aR)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
CID 171708241
[(3aR,4S,6aS)-2-(2-ethoxyethyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 171385376
furan-2-yl-(2-methylaziridin-1-yl)methanone
CID 71425455
4-[[(3S,3aS,6aR)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-N,N-dimethylbenzamide;dihydrochloride
CID 171330303
1-[(3aR,4S,6aS)-2-(3-methoxypropanoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-methylpentan-1-one
CID 170504238
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 171908147
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
CID 171706818
tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 59438636
3-[(3aR,4S,6aS)-5-(benzenesulfonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
CID 171385955

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone (CID 171914464) is [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone is Cc1ccccc1[C@H]1[C@H]2CN(CCSC(C)C)C[C@H]2CN1C(=O)c1ccco1.
What is the InChIKey of [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone?
The InChIKey is WEMYFEUXJXYTSZ-VCOUNFBDSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-16(2)28-12-10-24-13-18-14-25(23(26)21-9-6-11-27-21)22(20(18)15-24)19-8-5-4-7-17(19)3/h4-9,11,16,18,20,22H,10,12-15H2,1-3H3/t18-,20-,22-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone?
[(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone has a molecular weight of 398.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-(2-methylphenyl)-2-(2-propan-2-ylsulfanylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 171914464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).