5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate

C24H44N6O4S — CID 121260422

About 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate

5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate (PubChem CID 121260422) has the molecular formula C24H44N6O4S and a molecular weight of 512.72 g/mol. Its IUPAC name is 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate.

Molecular Properties

• Compound Name: 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate
• PubChem CID: 121260422
• Molecular Formula: C24H44N6O4S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.31
• IUPAC Name: 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate
• SMILES: CC1CN(CCCCCC(=O)OCCCCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)NN1
• InChI: InChI=1S/C24H44N6O4S/c1-18-16-30(29-28-18)14-8-2-4-12-22(32)34-15-9-3-7-13-25-21(31)11-6-5-10-20-23-19(17-35-20)26-24(33)27-23/h18-20,23,28-29H,2-17H2,1H3,(H,25,31)(H2,26,27,33)/t18?,19-,20+,23-/m0/s1
• InChIKey: LSKYSKXSAQOXMW-CRHVVPOVSA-N
• XLogP: 1.82
• TPSA: 123.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate?

The IUPAC name of 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate (CID 121260422) is 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate.

What is the SMILES notation for 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate?

The canonical SMILES for 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate is CC1CN(CCCCCC(=O)OCCCCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)NN1.

What is the InChIKey of 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate?

The InChIKey is LSKYSKXSAQOXMW-CRHVVPOVSA-N. The full InChI is InChI=1S/C24H44N6O4S/c1-18-16-30(29-28-18)14-8-2-4-12-22(32)34-15-9-3-7-13-25-21(31)11-6-5-10-20-23-19(17-35-20)26-24(33)27-23/h18-20,23,28-29H,2-17H2,1H3,(H,25,31)(H2,26,27,33)/t18?,19-,20+,23-/m0/s1.

What are the key properties of 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate?

5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate has a molecular weight of 512.72 g/mol, XLogP of 1.82, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl 6-(4-methyltriazolidin-1-yl)hexanoate is sourced from PubChem (CID 121260422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).