5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide

C26H48N4O7S — CID 177312253

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide (PubChem CID 177312253) has the molecular formula C26H48N4O7S and a molecular weight of 560.76 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide
• PubChem CID: 177312253
• Molecular Formula: C26H48N4O7S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.32
• IUPAC Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide
• SMILES: CCOCC(CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)OCCOCCCOCC(N)=O
• InChI: InChI=1S/C26H48N4O7S/c1-2-34-17-20(37-16-15-35-13-8-14-36-18-23(27)31)9-4-3-7-12-28-24(32)11-6-5-10-22-25-21(19-38-22)29-26(33)30-25/h20-22,25H,2-19H2,1H3,(H2,27,31)(H,28,32)(H2,29,30,33)/t20?,21-,22-,25-/m1/s1
• InChIKey: ZHRWXAGCMAZGJD-YEZMSPLHSA-N
• XLogP: 1.72
• TPSA: 150.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
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-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide?

The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide (CID 177312253) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide.

What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide?

The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide is CCOCC(CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)OCCOCCCOCC(N)=O.

What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide?

The InChIKey is ZHRWXAGCMAZGJD-YEZMSPLHSA-N. The full InChI is InChI=1S/C26H48N4O7S/c1-2-34-17-20(37-16-15-35-13-8-14-36-18-23(27)31)9-4-3-7-12-28-24(32)11-6-5-10-22-25-21(19-38-22)29-26(33)30-25/h20-22,25H,2-19H2,1H3,(H2,27,31)(H,28,32)(H2,29,30,33)/t20?,21-,22-,25-/m1/s1.

What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide?

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide has a molecular weight of 560.76 g/mol, XLogP of 1.72, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-[2-[3-(2-amino-2-oxoethoxy)propoxy]ethoxy]-7-ethoxyheptyl]pentanamide is sourced from PubChem (CID 177312253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).