methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate

C17H31N3O3S — CID 87756990

IUPACmethyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCCCC[C@H]1NC(=S)N[C@H]1C
InChIInChI=1S/C17H31N3O3S/c1-13-14(20-17(24)19-13)9-5-3-6-10-15(21)18-12-8-4-7-11-16(22)23-2/h13-14H,3-12H2,1-2H3,(H,18,21)(H2,19,20,24)/t13-,14+/m0/s1
InChIKeyVEIXEFICSWGVJV-UONOGXRCSA-N
MW357.52 g/mol
LogP2.02
Rot. Bonds12

About methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate

methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate (PubChem CID 87756990) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate
PubChem CID87756990
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Namemethyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCCCC[C@H]1NC(=S)N[C@H]1C
InChIInChI=1S/C17H31N3O3S/c1-13-14(20-17(24)19-13)9-5-3-6-10-15(21)18-12-8-4-7-11-16(22)23-2/h13-14H,3-12H2,1-2H3,(H,18,21)(H2,19,20,24)/t13-,14+/m0/s1
InChIKeyVEIXEFICSWGVJV-UONOGXRCSA-N
XLogP2.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 87428859
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate
CID 101206729
methyl 5-(5-methyl-2-oxoimidazolidin-4-yl)pentanoate
CID 101336229
methane;methyl 6-(methoxycarbonylamino)hexanoate;methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate;hydroiodide
CID 158570553
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
N-hex-4-ynyl-6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanamide
CID 131983512
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
methyl 4-(tridecanoylamino)butanoate
CID 101398455

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate?
The IUPAC name of methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate (CID 87756990) is methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate?
The canonical SMILES for methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCCCC[C@H]1NC(=S)N[C@H]1C.
What is the InChIKey of methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate?
The InChIKey is VEIXEFICSWGVJV-UONOGXRCSA-N. The full InChI is InChI=1S/C17H31N3O3S/c1-13-14(20-17(24)19-13)9-5-3-6-10-15(21)18-12-8-4-7-11-16(22)23-2/h13-14H,3-12H2,1-2H3,(H,18,21)(H2,19,20,24)/t13-,14+/m0/s1.
What are the key properties of methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate?
methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate has a molecular weight of 357.52 g/mol, XLogP of 2.02, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]hexanoate is sourced from PubChem (CID 87756990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).