(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C17H20N4O4S — CID 146119754

IUPAC(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](O)C(=O)N(Cc4ccccc4)[C@@H]3C2)c1
InChIInChI=1S/C17H20N4O4S/c1-19-10-15(18-11-19)26(24,25)20-8-13-14(9-20)21(17(23)16(13)22)7-12-5-3-2-4-6-12/h2-6,10-11,13-14,16,22H,7-9H2,1H3/t13-,14+,16-/m0/s1
InChIKeyVLCARKZMSOGZGK-LZWOXQAQSA-N
MW376.44 g/mol
LogP-0.19
Rot. Bonds4

About (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119754) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119754
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](O)C(=O)N(Cc4ccccc4)[C@@H]3C2)c1
InChIInChI=1S/C17H20N4O4S/c1-19-10-15(18-11-19)26(24,25)20-8-13-14(9-20)21(17(23)16(13)22)7-12-5-3-2-4-6-12/h2-6,10-11,13-14,16,22H,7-9H2,1H3/t13-,14+,16-/m0/s1
InChIKeyVLCARKZMSOGZGK-LZWOXQAQSA-N
XLogP-0.19
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Related Compounds

(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119713
ethyl-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]carbamic acid
CID 138541430
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
3-[(3-chlorophenyl)methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-2-one
CID 90404470
methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
CID 166939431
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-pyridin-3-ylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119834
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
N-(2,3-dimethylpentyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653730
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(4-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119732
1-methyl-4-[(3R,4R)-3-phenoxy-4-phenylpyrrolidin-1-yl]sulfonylimidazole
CID 125481047

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119754) is (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@H](O)C(=O)N(Cc4ccccc4)[C@@H]3C2)c1.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is VLCARKZMSOGZGK-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-19-10-15(18-11-19)26(24,25)20-8-13-14(9-20)21(17(23)16(13)22)7-12-5-3-2-4-6-12/h2-6,10-11,13-14,16,22H,7-9H2,1H3/t13-,14+,16-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 376.44 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).