[(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane

C19H30N4O2S2 — CID 164949374

IUPAC[(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane
SMILESCC(C)CN(C)[C@H]1CN(C(=O)c2[nH]cnc2-c2ccccc2)C[C@@H]1O.S.S
InChIInChI=1S/C19H26N4O2.2H2S/c1-13(2)9-22(3)15-10-23(11-16(15)24)19(25)18-17(20-12-21-18)14-7-5-4-6-8-14;;/h4-8,12-13,15-16,24H,9-11H2,1-3H3,(H,20,21);2*1H2/t15-,16-;;/m0../s1
InChIKeyAHULWCYZTLDLRT-SXBSVMRRSA-N
MW410.61 g/mol
LogP2.08
Rot. Bonds5

About [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane

[(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane (PubChem CID 164949374) has the molecular formula C19H30N4O2S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane
PubChem CID164949374
Molecular FormulaC19H30N4O2S2
Molecular Weight410.61 g/mol
Exact Mass410.18
IUPAC Name[(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane
SMILESCC(C)CN(C)[C@H]1CN(C(=O)c2[nH]cnc2-c2ccccc2)C[C@@H]1O.S.S
InChIInChI=1S/C19H26N4O2.2H2S/c1-13(2)9-22(3)15-10-23(11-16(15)24)19(25)18-17(20-12-21-18)14-7-5-4-6-8-14;;/h4-8,12-13,15-16,24H,9-11H2,1-3H3,(H,20,21);2*1H2/t15-,16-;;/m0../s1
InChIKeyAHULWCYZTLDLRT-SXBSVMRRSA-N
XLogP2.08
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane?
The IUPAC name of [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane (CID 164949374) is [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane is CC(C)CN(C)[C@H]1CN(C(=O)c2[nH]cnc2-c2ccccc2)C[C@@H]1O.S.S.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane?
The InChIKey is AHULWCYZTLDLRT-SXBSVMRRSA-N. The full InChI is InChI=1S/C19H26N4O2.2H2S/c1-13(2)9-22(3)15-10-23(11-16(15)24)19(25)18-17(20-12-21-18)14-7-5-4-6-8-14;;/h4-8,12-13,15-16,24H,9-11H2,1-3H3,(H,20,21);2*1H2/t15-,16-;;/m0../s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane?
[(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane has a molecular weight of 410.61 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-[methyl(2-methylpropyl)amino]pyrrolidin-1-yl]-(4-phenyl-1H-imidazol-5-yl)methanone;sulfane is sourced from PubChem (CID 164949374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).