4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine

C55H106N8O4S3 — CID 161337691

IUPAC4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine
SMILESCC(C)C(CCCC/N=C(/N)CCCS)C(C)C.CC(C)C(CCCC/N=C(\N)CCCSC1CC(=O)N(C)C1=O)C(C)C.CC(C)C(CCCCN)C(C)C.CN1C(=O)C=CC1=O.[H]/N=C1/CCCS1
InChIInChI=1S/C20H37N3O2S.C15H32N2S.C11H25N.C5H5NO2.C4H7NS/c1-14(2)16(15(3)4)9-6-7-11-22-18(21)10-8-12-26-17-13-19(24)23(5)20(17)25;1-12(2)14(13(3)4)8-5-6-10-17-15(16)9-7-11-18;1-9(2)11(10(3)4)7-5-6-8-12;1-6-4(7)2-3-5(6)8;5-4-2-1-3-6-4/h14-17H,6-13H2,1-5H3,(H2,21,22);12-14,18H,5-11H2,1-4H3,(H2,16,17);9-11H,5-8,12H2,1-4H3;2-3H,1H3;5H,1-3H2/b;;;;5-4-
InChIKeyVMGGYEBODOEHCH-KFGKDHIGSA-N
MW1039.71 g/mol
LogP11.94
Rot. Bonds28

About 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine

4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine (PubChem CID 161337691) has the molecular formula C55H106N8O4S3 and a molecular weight of 1039.71 g/mol. Its IUPAC name is 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine.

Molecular Properties

Compound Name4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine
PubChem CID161337691
Molecular FormulaC55H106N8O4S3
Molecular Weight1039.71 g/mol
Exact Mass1038.75
IUPAC Name4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine
SMILESCC(C)C(CCCC/N=C(/N)CCCS)C(C)C.CC(C)C(CCCC/N=C(\N)CCCSC1CC(=O)N(C)C1=O)C(C)C.CC(C)C(CCCCN)C(C)C.CN1C(=O)C=CC1=O.[H]/N=C1/CCCS1
InChIInChI=1S/C20H37N3O2S.C15H32N2S.C11H25N.C5H5NO2.C4H7NS/c1-14(2)16(15(3)4)9-6-7-11-22-18(21)10-8-12-26-17-13-19(24)23(5)20(17)25;1-12(2)14(13(3)4)8-5-6-10-17-15(16)9-7-11-18;1-9(2)11(10(3)4)7-5-6-8-12;1-6-4(7)2-3-5(6)8;5-4-2-1-3-6-4/h14-17H,6-13H2,1-5H3,(H2,21,22);12-14,18H,5-11H2,1-4H3,(H2,16,17);9-11H,5-8,12H2,1-4H3;2-3H,1H3;5H,1-3H2/b;;;;5-4-
InChIKeyVMGGYEBODOEHCH-KFGKDHIGSA-N
XLogP11.94
TPSA201.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.71
LogP ≤ 511.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine with MolForge

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Related Compounds

(Z)-2-(methylamino)-3-oxidooxyprop-2-ene-1-thiol;1-methyl-3-[(Z)-2-(methylamino)-3-oxidooxyprop-2-enyl]sulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
CID 158266005
methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
CID 160581032
ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide
CID 159284642
potassium;deuteride;4-[1-[[4-[[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2-(hydroxymethoxy)-5-methoxyoxane-2-carbonyl]amino]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-methylbutanamide;(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxane-2-carboxylic acid;N'-[[(2S,4R,5R)-6-[(1S)-1,2-dihydroxyethyl]-2-(hydroxymethoxy)-5-methoxy-4-methyloxan-2-yl]methyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide;ethane;methanamine;N-methyl-4-sulfanylbutanamide;thiolan-2-imine;hydrate
CID 158883601
3-(2-aminoethylsulfanyl)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43638414
3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-N'-sulfanylsulfinothioylpropanimidamide
CID 174026171
2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
CID 144647963
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726
ethane;1-methyl-3-(methyldisulfanyl)pyrrolidine-2,5-dione
CID 176950350
2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide
CID 58165973

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine?
The IUPAC name of 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine (CID 161337691) is 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine.
What is the SMILES notation for 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine?
The canonical SMILES for 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine is CC(C)C(CCCC/N=C(/N)CCCS)C(C)C.CC(C)C(CCCC/N=C(\N)CCCSC1CC(=O)N(C)C1=O)C(C)C.CC(C)C(CCCCN)C(C)C.CN1C(=O)C=CC1=O.[H]/N=C1/CCCS1.
What is the InChIKey of 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine?
The InChIKey is VMGGYEBODOEHCH-KFGKDHIGSA-N. The full InChI is InChI=1S/C20H37N3O2S.C15H32N2S.C11H25N.C5H5NO2.C4H7NS/c1-14(2)16(15(3)4)9-6-7-11-22-18(21)10-8-12-26-17-13-19(24)23(5)20(17)25;1-12(2)14(13(3)4)8-5-6-10-17-15(16)9-7-11-18;1-9(2)11(10(3)4)7-5-6-8-12;1-6-4(7)2-3-5(6)8;5-4-2-1-3-6-4/h14-17H,6-13H2,1-5H3,(H2,21,22);12-14,18H,5-11H2,1-4H3,(H2,16,17);9-11H,5-8,12H2,1-4H3;2-3H,1H3;5H,1-3H2/b;;;;5-4-.
What are the key properties of 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine?
4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine has a molecular weight of 1039.71 g/mol, XLogP of 11.94, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N'-(6-methyl-5-propan-2-ylheptyl)butanimidamide;6-methyl-5-propan-2-ylheptan-1-amine;N'-(6-methyl-5-propan-2-ylheptyl)-4-sulfanylbutanimidamide;1-methylpyrrole-2,5-dione;thiolan-2-imine is sourced from PubChem (CID 161337691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).