(2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid

C30H50N6O8S — CID 158271040

About (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid

(2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid (PubChem CID 158271040) has the molecular formula C30H50N6O8S and a molecular weight of 654.83 g/mol. Its IUPAC name is (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid
• PubChem CID: 158271040
• Molecular Formula: C30H50N6O8S
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.34
• IUPAC Name: (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid
• SMILES: NCCC(CC(=O)CCCc1cn(CCOCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)C(=O)O
• InChI: InChI=1S/C30H50N6O8S/c31-11-10-22(29(39)40)19-25(38)7-3-5-23-20-36(35-34-23)12-14-43-16-18-44-17-15-42-13-4-8-24(37)6-1-2-9-27-28-26(21-45-27)32-30(41)33-28/h20,22,26-28H,1-19,21,31H2,(H,39,40)(H2,32,33,41)/t22?,26-,27-,28-/m0/s1
• InChIKey: GJAKTXYWMZPVED-LDZCGHGOSA-N
• XLogP: 1.73
• TPSA: 196.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid?

The IUPAC name of (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid (CID 158271040) is (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid.

What is the SMILES notation for (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid?

The canonical SMILES for (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid is NCCC(CC(=O)CCCc1cn(CCOCCOCCOCCCC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)C(=O)O.

What is the InChIKey of (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid?

The InChIKey is GJAKTXYWMZPVED-LDZCGHGOSA-N. The full InChI is InChI=1S/C30H50N6O8S/c31-11-10-22(29(39)40)19-25(38)7-3-5-23-20-36(35-34-23)12-14-43-16-18-44-17-15-42-13-4-8-24(37)6-1-2-9-27-28-26(21-45-27)32-30(41)33-28/h20,22,26-28H,1-19,21,31H2,(H,39,40)(H2,32,33,41)/t22?,26-,27-,28-/m0/s1.

What are the key properties of (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid?

(2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid has a molecular weight of 654.83 g/mol, XLogP of 1.73, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-[1-[2-[2-[2-[8-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-2-(2-aminoethyl)-4-oxoheptanoic acid is sourced from PubChem (CID 158271040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).