[(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate

C22H39N3O9P2S — CID 130424634

IUPAC[(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate
SMILESCOP(=O)(O)OP(=O)(OC)OC/C=C(\C)CC/C=C(\C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C22H39N3O9P2S/c1-16(12-13-33-36(30,32-4)34-35(28,29)31-3)8-7-9-17(2)14-23-20(26)11-6-5-10-19-21-18(15-37-19)24-22(27)25-21/h9,12,18-19,21H,5-8,10-11,13-15H2,1-4H3,(H,23,26)(H,28,29)(H2,24,25,27)/b16-12+,17-9+/t18-,19-,21-,36?/m0/s1
InChIKeyWDIGSJATNMIHSW-NLIGPCAASA-N
MW583.58 g/mol
LogP4.04
Rot. Bonds17

About [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate

[(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate (PubChem CID 130424634) has the molecular formula C22H39N3O9P2S and a molecular weight of 583.58 g/mol. Its IUPAC name is [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate.

Molecular Properties

Compound Name[(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate
PubChem CID130424634
Molecular FormulaC22H39N3O9P2S
Molecular Weight583.58 g/mol
Exact Mass583.19
IUPAC Name[(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate
SMILESCOP(=O)(O)OP(=O)(OC)OC/C=C(\C)CC/C=C(\C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C22H39N3O9P2S/c1-16(12-13-33-36(30,32-4)34-35(28,29)31-3)8-7-9-17(2)14-23-20(26)11-6-5-10-19-21-18(15-37-19)24-22(27)25-21/h9,12,18-19,21H,5-8,10-11,13-15H2,1-4H3,(H,23,26)(H,28,29)(H2,24,25,27)/b16-12+,17-9+/t18-,19-,21-,36?/m0/s1
InChIKeyWDIGSJATNMIHSW-NLIGPCAASA-N
XLogP4.04
TPSA161.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.58
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate with MolForge

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(2E,6E)-2,6-dimethylpentadeca-2,6-dienyl]pentanamide
CID 155244733
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
[10-[5-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-10-oxodecyl]-ethoxyphosphinic acid
CID 95710344
4-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-propylbutanamide
CID 59504913
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
[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-methoxyphosphinic acid
CID 118722124
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-tert-butylpentanamide
CID 47337564
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
The IUPAC name of [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate (CID 130424634) is [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate.
What is the SMILES notation for [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
The canonical SMILES for [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate is COP(=O)(O)OP(=O)(OC)OC/C=C(\C)CC/C=C(\C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
The InChIKey is WDIGSJATNMIHSW-NLIGPCAASA-N. The full InChI is InChI=1S/C22H39N3O9P2S/c1-16(12-13-33-36(30,32-4)34-35(28,29)31-3)8-7-9-17(2)14-23-20(26)11-6-5-10-19-21-18(15-37-19)24-22(27)25-21/h9,12,18-19,21H,5-8,10-11,13-15H2,1-4H3,(H,23,26)(H,28,29)(H2,24,25,27)/b16-12+,17-9+/t18-,19-,21-,36?/m0/s1.
What are the key properties of [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
[(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate has a molecular weight of 583.58 g/mol, XLogP of 4.04, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3,7-dimethylocta-2,6-dienyl] [hydroxy(methoxy)phosphoryl] methyl phosphate is sourced from PubChem (CID 130424634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).