2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone

C18H36N2O3S2 — CID 147650887

IUPAC2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)NCCSSCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C
InChIInChI=1S/C18H36N2O3S2/c1-13(2)19-7-8-24-25-12-18(21)20-10-17(23-15(5)6)9-16(20)11-22-14(3)4/h13-17,19H,7-12H2,1-6H3/t16-,17+/m0/s1
InChIKeyGJLVEFJGQISZFG-DLBZAZTESA-N
MW392.63 g/mol
LogP3.19
Rot. Bonds12

About 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone

2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 147650887) has the molecular formula C18H36N2O3S2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID147650887
Molecular FormulaC18H36N2O3S2
Molecular Weight392.63 g/mol
Exact Mass392.22
IUPAC Name2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)NCCSSCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C
InChIInChI=1S/C18H36N2O3S2/c1-13(2)19-7-8-24-25-12-18(21)20-10-17(23-15(5)6)9-16(20)11-22-14(3)4/h13-17,19H,7-12H2,1-6H3/t16-,17+/m0/s1
InChIKeyGJLVEFJGQISZFG-DLBZAZTESA-N
XLogP3.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate
CID 164730167
[(4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one;14-methyl-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]pentadecane-1,4-dione;4-methyl-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]pentan-1-one;2-(propan-2-yldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
CID 158501808
[(2S,4R)-4-hydroxy-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(4-methyl-3-oxopentyl)disulfanyl]butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
CID 161320566
(2R)-N-[4,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-6-methyl-2-(propan-2-ylamino)heptanamide
CID 157292685
methane;[(2S,4R)-4-methyl-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone;14-methyl-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]pentadecane-1,4-dione;2-(propan-2-yldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
CID 158536790
[(2S)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[4-(propan-2-ylamino)butanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate
CID 160587216
[(3R,5S)-5-(methoxymethyl)-1-[6-(propan-2-ylamino)hexanoyl]pyrrolidin-3-yl] [(2S,4R)-1-[4-oxo-9-(propan-2-ylamino)nonanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl hydrogen phosphate
CID 159839659
[(2S,4R)-4-methyl-1-[2-(propan-2-ylamino)acetyl]pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate
CID 163590278
1-[[2,9-dioxo-9-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]nonyl]-propan-2-ylamino]decane-2,9-dione;[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one
CID 157416981
[(2S,4R)-4-hydroxy-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl [(3R,5S)-5-(propan-2-yloxymethyl)-1-(4-propan-2-ylsulfanylbutanoyl)pyrrolidin-3-yl] hydrogen phosphate;[(2S,4R)-4-methyl-1-[4-oxo-7-(propan-2-ylamino)heptanoyl]pyrrolidin-2-yl]methyl [(3R,5S)-1-[6-(propan-2-ylamino)hexanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate;4-methyl-1-[[2-oxo-2-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethyl]disulfanyl]pentan-3-one;2-(4-methylpentyldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone;14-methyl-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]pentadecane-1,4-dione;4-methyl-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]pentane-1,3-dione;4-methyl-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]pentan-1-one;2-(propan-2-yldisulfanyl)-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
CID 158337932
1-[2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]pentan-1-one
CID 59730691
1-[4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 166590663

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone (CID 147650887) is 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone is CC(C)NCCSSCC(=O)N1C[C@H](OC(C)C)C[C@H]1COC(C)C.
What is the InChIKey of 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is GJLVEFJGQISZFG-DLBZAZTESA-N. The full InChI is InChI=1S/C18H36N2O3S2/c1-13(2)19-7-8-24-25-12-18(21)20-10-17(23-15(5)6)9-16(20)11-22-14(3)4/h13-17,19H,7-12H2,1-6H3/t16-,17+/m0/s1.
What are the key properties of 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 392.63 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propan-2-ylamino)ethyldisulfanyl]-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 147650887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).