6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide

C34H58N8O4S — CID 54118912

About 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide

6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide (PubChem CID 54118912) has the molecular formula C34H58N8O4S and a molecular weight of 674.96 g/mol. Its IUPAC name is 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide
• PubChem CID: 54118912
• Molecular Formula: C34H58N8O4S
• Molecular Weight: 674.96 g/mol
• Exact Mass: 674.43
• IUPAC Name: 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide
• SMILES: Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]3NCN[C@H]13)c(=O)n2C
• InChI: InChI=1S/C34H58N8O4S/c1-40-25-39-32-31(40)33(45)42(34(46)41(32)2)22-16-9-7-5-3-4-6-8-14-20-35-28(43)18-11-10-15-21-36-29(44)19-13-12-17-27-30-26(23-47-27)37-24-38-30/h25-27,30,37-38H,3-24H2,1-2H3,(H,35,43)(H,36,44)/t26-,27?,30-/m0/s1
• InChIKey: NMGLEBMGSMXHDA-ZJHKYUCMSA-N
• XLogP: 3.30
• TPSA: 144.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.96
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide?

The IUPAC name of 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide (CID 54118912) is 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide.

What is the SMILES notation for 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide?

The canonical SMILES for 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide is Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)CCCCCNC(=O)CCCCC1SC[C@@H]3NCN[C@H]13)c(=O)n2C.

What is the InChIKey of 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide?

The InChIKey is NMGLEBMGSMXHDA-ZJHKYUCMSA-N. The full InChI is InChI=1S/C34H58N8O4S/c1-40-25-39-32-31(40)33(45)42(34(46)41(32)2)22-16-9-7-5-3-4-6-8-14-20-35-28(43)18-11-10-15-21-36-29(44)19-13-12-17-27-30-26(23-47-27)37-24-38-30/h25-27,30,37-38H,3-24H2,1-2H3,(H,35,43)(H,36,44)/t26-,27?,30-/m0/s1.

What are the key properties of 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide?

6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide has a molecular weight of 674.96 g/mol, XLogP of 3.30, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]hexanamide is sourced from PubChem (CID 54118912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).