methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate

C59H113N3O8S2 — CID 158821854

IUPACmethyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCCCCCCS.COC(=O)CCCCCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C23H41N3O4S.C19H38O2.C17H34O2S/c1-30-21(28)15-9-7-5-3-2-4-6-8-12-16-24-20(27)14-11-10-13-19-22-18(17-31-19)25-23(29)26-22;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-19-17(18)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20/h18-19,22H,2-17H2,1H3,(H,24,27)(H2,25,26,29);3-18H2,1-2H3;20H,2-16H2,1H3
InChIKeyIVYVRPONJUCDEE-UHFFFAOYSA-N
MW1056.70 g/mol
LogP15.87
Rot. Bonds48

About methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate

methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate (PubChem CID 158821854) has the molecular formula C59H113N3O8S2 and a molecular weight of 1056.70 g/mol. Its IUPAC name is methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate.

Molecular Properties

Compound Namemethyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate
PubChem CID158821854
Molecular FormulaC59H113N3O8S2
Molecular Weight1056.70 g/mol
Exact Mass1055.80
IUPAC Namemethyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCCCCCCS.COC(=O)CCCCCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C23H41N3O4S.C19H38O2.C17H34O2S/c1-30-21(28)15-9-7-5-3-2-4-6-8-12-16-24-20(27)14-11-10-13-19-22-18(17-31-19)25-23(29)26-22;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-19-17(18)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20/h18-19,22H,2-17H2,1H3,(H,24,27)(H2,25,26,29);3-18H2,1-2H3;20H,2-16H2,1H3
InChIKeyIVYVRPONJUCDEE-UHFFFAOYSA-N
XLogP15.87
TPSA149.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.70
LogP ≤ 515.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate with MolForge

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Related Compounds

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
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
27-methylperoxyheptacosane-3,9,15,21-tetrone;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-pentylpentanamide
CID 54542564
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]pentanamide
CID 98590386
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367

Frequently Asked Questions

What is the IUPAC name of methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate?
The IUPAC name of methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate (CID 158821854) is methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate.
What is the SMILES notation for methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate?
The canonical SMILES for methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCCCCCCS.COC(=O)CCCCCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate?
The InChIKey is IVYVRPONJUCDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O4S.C19H38O2.C17H34O2S/c1-30-21(28)15-9-7-5-3-2-4-6-8-12-16-24-20(27)14-11-10-13-19-22-18(17-31-19)25-23(29)26-22;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-19-17(18)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20/h18-19,22H,2-17H2,1H3,(H,24,27)(H2,25,26,29);3-18H2,1-2H3;20H,2-16H2,1H3.
What are the key properties of methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate?
methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate has a molecular weight of 1056.70 g/mol, XLogP of 15.87, 48 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadecanoate;methyl 12-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]dodecanoate;methyl 16-sulfanylhexadecanoate is sourced from PubChem (CID 158821854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).