5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide

C36H49F3N8O5S — CID 146217170

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCNC(=O)CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C36H49F3N8O5S/c37-36(38,39)32-28(18-42-45-34(32)50)47-19-23-9-10-26(17-24(23)20-47)52-25-11-15-46(16-12-25)21-31(49)41-14-6-2-1-5-13-40-30(48)8-4-3-7-29-33-27(22-53-29)43-35(51)44-33/h9-10,17-18,25,27,29,33H,1-8,11-16,19-22H2,(H,40,48)(H,41,49)(H,45,50)(H2,43,44,51)/t27-,29-,33-/m0/s1
InChIKeyJBOIALWTEFWUEK-GSZYCOFVSA-N
MW762.90 g/mol
LogP3.67
Rot. Bonds17

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide (PubChem CID 146217170) has the molecular formula C36H49F3N8O5S and a molecular weight of 762.90 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide
PubChem CID146217170
Molecular FormulaC36H49F3N8O5S
Molecular Weight762.90 g/mol
Exact Mass762.35
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCNC(=O)CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1
InChIInChI=1S/C36H49F3N8O5S/c37-36(38,39)32-28(18-42-45-34(32)50)47-19-23-9-10-26(17-24(23)20-47)52-25-11-15-46(16-12-25)21-31(49)41-14-6-2-1-5-13-40-30(48)8-4-3-7-29-33-27(22-53-29)43-35(51)44-33/h9-10,17-18,25,27,29,33H,1-8,11-16,19-22H2,(H,40,48)(H,41,49)(H,45,50)(H2,43,44,51)/t27-,29-,33-/m0/s1
InChIKeyJBOIALWTEFWUEK-GSZYCOFVSA-N
XLogP3.67
TPSA160.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.90
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide (CID 146217170) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCNC(=O)CN1CCC(Oc2ccc3c(c2)CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide?
The InChIKey is JBOIALWTEFWUEK-GSZYCOFVSA-N. The full InChI is InChI=1S/C36H49F3N8O5S/c37-36(38,39)32-28(18-42-45-34(32)50)47-19-23-9-10-26(17-24(23)20-47)52-25-11-15-46(16-12-25)21-31(49)41-14-6-2-1-5-13-40-30(48)8-4-3-7-29-33-27(22-53-29)43-35(51)44-33/h9-10,17-18,25,27,29,33H,1-8,11-16,19-22H2,(H,40,48)(H,41,49)(H,45,50)(H2,43,44,51)/t27-,29-,33-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide has a molecular weight of 762.90 g/mol, XLogP of 3.67, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[[2-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-5-yl]oxy]piperidin-1-yl]acetyl]amino]hexyl]pentanamide is sourced from PubChem (CID 146217170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).