N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane

C78H152N4O18S13 — CID 157227341

IUPACN,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane
SMILESCC.CC(C)C(S)CCC(=O)O.CC(C)C1CO1.CC(C)C1CS1.CC[C@@H](C)C(=O)O.CSS(C)(=O)=O.CSSC(CCC(=O)N(C)[C@@H](C)C(=O)O)C(C)C.CSSC(CCC(=O)N(C)[C@@H](C)C(C)=O)C(C)C.CSSC(CCC(=O)O)C(C)C.CSSC(CCC(=O)ON1C(=O)CCC1=O)C(C)C.[C-]#[N+]CCC(S)C(C)C
InChIInChI=1S/C13H25NO2S2.C12H19NO4S2.C12H23NO3S2.C8H16O2S2.C7H13NS.C7H14O2S.C5H10O2.C5H10O.C5H10S.C2H6O2S2.C2H6/c1-9(2)12(18-17-6)7-8-13(16)14(5)10(3)11(4)15;1-8(2)9(19-18-3)4-7-12(16)17-13-10(14)5-6-11(13)15;1-8(2)10(18-17-5)6-7-11(14)13(4)9(3)12(15)16;1-6(2)7(12-11-3)4-5-8(9)10;1-6(2)7(9)4-5-8-3;1-5(2)6(10)3-4-7(8)9;1-3-4(2)5(6)7;2*1-4(2)5-3-6-5;1-5-6(2,3)4;1-2/h9-10,12H,7-8H2,1-6H3;8-9H,4-7H2,1-3H3;8-10H,6-7H2,1-5H3,(H,15,16);6-7H,4-5H2,1-3H3,(H,9,10);6-7,9H,4-5H2,1-2H3;5-6,10H,3-4H2,1-2H3,(H,8,9);4H,3H2,1-2H3,(H,6,7);2*4-5H,3H2,1-2H3;1-2H3;1-2H3/t10-,12?;;9-,10?;;;;4-;;;;/m0.0...1..../s1
InChIKeyATRPJPRENCGSPJ-TUIIBECWSA-N
MW1850.95 g/mol
LogP20.58
Rot. Bonds41

About N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane

N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane (PubChem CID 157227341) has the molecular formula C78H152N4O18S13 and a molecular weight of 1850.95 g/mol. Its IUPAC name is N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane.

Molecular Properties

Compound NameN,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane
PubChem CID157227341
Molecular FormulaC78H152N4O18S13
Molecular Weight1850.95 g/mol
Exact Mass1848.75
IUPAC NameN,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane
SMILESCC.CC(C)C(S)CCC(=O)O.CC(C)C1CO1.CC(C)C1CS1.CC[C@@H](C)C(=O)O.CSS(C)(=O)=O.CSSC(CCC(=O)N(C)[C@@H](C)C(=O)O)C(C)C.CSSC(CCC(=O)N(C)[C@@H](C)C(C)=O)C(C)C.CSSC(CCC(=O)O)C(C)C.CSSC(CCC(=O)ON1C(=O)CCC1=O)C(C)C.[C-]#[N+]CCC(S)C(C)C
InChIInChI=1S/C13H25NO2S2.C12H19NO4S2.C12H23NO3S2.C8H16O2S2.C7H13NS.C7H14O2S.C5H10O2.C5H10O.C5H10S.C2H6O2S2.C2H6/c1-9(2)12(18-17-6)7-8-13(16)14(5)10(3)11(4)15;1-8(2)9(19-18-3)4-7-12(16)17-13-10(14)5-6-11(13)15;1-8(2)10(18-17-5)6-7-11(14)13(4)9(3)12(15)16;1-6(2)7(12-11-3)4-5-8(9)10;1-6(2)7(9)4-5-8-3;1-5(2)6(10)3-4-7(8)9;1-3-4(2)5(6)7;2*1-4(2)5-3-6-5;1-5-6(2,3)4;1-2/h9-10,12H,7-8H2,1-6H3;8-9H,4-7H2,1-3H3;8-10H,6-7H2,1-5H3,(H,15,16);6-7H,4-5H2,1-3H3,(H,9,10);6-7,9H,4-5H2,1-2H3;5-6,10H,3-4H2,1-2H3,(H,8,9);4H,3H2,1-2H3,(H,6,7);2*4-5H,3H2,1-2H3;1-2H3;1-2H3/t10-,12?;;9-,10?;;;;4-;;;;/m0.0...1..../s1
InChIKeyATRPJPRENCGSPJ-TUIIBECWSA-N
XLogP20.58
TPSA321.60 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001850.95
LogP ≤ 520.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane?
The IUPAC name of N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane (CID 157227341) is N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane.
What is the SMILES notation for N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane?
The canonical SMILES for N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane is CC.CC(C)C(S)CCC(=O)O.CC(C)C1CO1.CC(C)C1CS1.CC[C@@H](C)C(=O)O.CSS(C)(=O)=O.CSSC(CCC(=O)N(C)[C@@H](C)C(=O)O)C(C)C.CSSC(CCC(=O)N(C)[C@@H](C)C(C)=O)C(C)C.CSSC(CCC(=O)O)C(C)C.CSSC(CCC(=O)ON1C(=O)CCC1=O)C(C)C.[C-]#[N+]CCC(S)C(C)C.
What is the InChIKey of N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane?
The InChIKey is ATRPJPRENCGSPJ-TUIIBECWSA-N. The full InChI is InChI=1S/C13H25NO2S2.C12H19NO4S2.C12H23NO3S2.C8H16O2S2.C7H13NS.C7H14O2S.C5H10O2.C5H10O.C5H10S.C2H6O2S2.C2H6/c1-9(2)12(18-17-6)7-8-13(16)14(5)10(3)11(4)15;1-8(2)9(19-18-3)4-7-12(16)17-13-10(14)5-6-11(13)15;1-8(2)10(18-17-5)6-7-11(14)13(4)9(3)12(15)16;1-6(2)7(12-11-3)4-5-8(9)10;1-6(2)7(9)4-5-8-3;1-5(2)6(10)3-4-7(8)9;1-3-4(2)5(6)7;2*1-4(2)5-3-6-5;1-5-6(2,3)4;1-2/h9-10,12H,7-8H2,1-6H3;8-9H,4-7H2,1-3H3;8-10H,6-7H2,1-5H3,(H,15,16);6-7H,4-5H2,1-3H3,(H,9,10);6-7,9H,4-5H2,1-2H3;5-6,10H,3-4H2,1-2H3,(H,8,9);4H,3H2,1-2H3,(H,6,7);2*4-5H,3H2,1-2H3;1-2H3;1-2H3/t10-,12?;;9-,10?;;;;4-;;;;/m0.0...1..../s1.
What are the key properties of N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane?
N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane has a molecular weight of 1850.95 g/mol, XLogP of 20.58, 41 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-4-(methyldisulfanyl)-N-[(2S)-3-oxobutan-2-yl]hexanamide;(2,5-dioxopyrrolidin-1-yl) 5-methyl-4-(methyldisulfanyl)hexanoate;ethane;1-isocyano-4-methylpentane-3-thiol;(2R)-2-methylbutanoic acid;5-methyl-4-(methyldisulfanyl)hexanoic acid;(2S)-2-[methyl-[5-methyl-4-(methyldisulfanyl)hexanoyl]amino]propanoic acid;5-methyl-4-sulfanylhexanoic acid;methylsulfonylsulfanylmethane;2-propan-2-yloxirane;2-propan-2-ylthiirane is sourced from PubChem (CID 157227341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).