3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid

C41H57N5O11S — CID 99713847

About 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid

3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid (PubChem CID 99713847) has the molecular formula C41H57N5O11S and a molecular weight of 828.00 g/mol. Its IUPAC name is 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid
• PubChem CID: 99713847
• Molecular Formula: C41H57N5O11S
• Molecular Weight: 828.00 g/mol
• Exact Mass: 827.38
• IUPAC Name: 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid
• SMILES: O=C(O)CCN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
• InChI: InChI=1S/C41H57N5O11S/c47-36(12-6-5-11-35-39-34(28-58-35)44-40(51)45-39)42-16-20-54-22-24-56-26-25-55-23-21-53-19-14-37(48)46(17-13-38(49)50)18-15-43-41(52)57-27-33-31-9-3-1-7-29(31)30-8-2-4-10-32(30)33/h1-4,7-10,33-35,39H,5-6,11-28H2,(H,42,47)(H,43,52)(H,49,50)(H2,44,45,51)/t34-,35-,39-/m1/s1
• InChIKey: GQQUPWNDCRMQNX-XLRPIWCKSA-N
• XLogP: 3.13
• TPSA: 203.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.00
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid?

The IUPAC name of 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid (CID 99713847) is 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid?

The canonical SMILES for 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid is O=C(O)CCN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.

What is the InChIKey of 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid?

The InChIKey is GQQUPWNDCRMQNX-XLRPIWCKSA-N. The full InChI is InChI=1S/C41H57N5O11S/c47-36(12-6-5-11-35-39-34(28-58-35)44-40(51)45-39)42-16-20-54-22-24-56-26-25-55-23-21-53-19-14-37(48)46(17-13-38(49)50)18-15-43-41(52)57-27-33-31-9-3-1-7-29(31)30-8-2-4-10-32(30)33/h1-4,7-10,33-35,39H,5-6,11-28H2,(H,42,47)(H,43,52)(H,49,50)(H2,44,45,51)/t34-,35-,39-/m1/s1.

What are the key properties of 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid?

3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid has a molecular weight of 828.00 g/mol, XLogP of 3.13, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 99713847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).