(2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C42H59N5O11S — CID 100910537

About (2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 100910537) has the molecular formula C42H59N5O11S and a molecular weight of 842.02 g/mol. Its IUPAC name is (2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 100910537
• Molecular Formula: C42H59N5O11S
• Molecular Weight: 842.02 g/mol
• Exact Mass: 841.39
• IUPAC Name: (2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C42H59N5O11S/c48-37(15-6-5-14-36-39-35(28-59-36)45-41(52)47-39)44-18-20-55-22-24-57-26-25-56-23-21-54-19-16-38(49)43-17-8-7-13-34(40(50)51)46-42(53)58-27-33-31-11-3-1-9-29(31)30-10-2-4-12-32(30)33/h1-4,9-12,33-36,39H,5-8,13-28H2,(H,43,49)(H,44,48)(H,46,53)(H,50,51)(H2,45,47,52)/t34-,35+,36+,39-/m1/s1
• InChIKey: PNYHBAKBBQCIDX-QXIHPRNESA-N
• XLogP: 3.56
• TPSA: 211.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.02
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
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 (2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 100910537) is (2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

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

The canonical SMILES for (2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

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

The InChIKey is PNYHBAKBBQCIDX-QXIHPRNESA-N. The full InChI is InChI=1S/C42H59N5O11S/c48-37(15-6-5-14-36-39-35(28-59-36)45-41(52)47-39)44-18-20-55-22-24-57-26-25-56-23-21-54-19-16-38(49)43-17-8-7-13-34(40(50)51)46-42(53)58-27-33-31-11-3-1-9-29(31)30-10-2-4-12-32(30)33/h1-4,9-12,33-36,39H,5-8,13-28H2,(H,43,49)(H,44,48)(H,46,53)(H,50,51)(H2,45,47,52)/t34-,35+,36+,39-/m1/s1.

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

(2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 842.02 g/mol, XLogP of 3.56, 29 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[3-[2-[2-[2-[2-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 100910537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).