6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid

C36H65N7O10S — CID 155384583

About 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid

6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 155384583) has the molecular formula C36H65N7O10S and a molecular weight of 788.02 g/mol. Its IUPAC name is 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 155384583
• Molecular Formula: C36H65N7O10S
• Molecular Weight: 788.02 g/mol
• Exact Mass: 787.45
• IUPAC Name: 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)CCC(=O)NCCCCCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C36H65N7O10S/c37-16-6-5-10-27(41-32(46)15-14-31(45)38-17-7-1-2-13-33(47)48)35(49)40-19-9-21-52-23-25-53-24-22-51-20-8-18-39-30(44)12-4-3-11-29-34-28(26-54-29)42-36(50)43-34/h27-29,34H,1-26,37H2,(H,38,45)(H,39,44)(H,40,49)(H,41,46)(H,47,48)(H2,42,43,50)/t27-,28-,29-,34-/m0/s1
• InChIKey: JKTRYNMHTFZUOL-DOXAUBBCSA-N
• XLogP: 0.93
• TPSA: 248.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.02
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	8
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 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 155384583) is 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)CCC(=O)NCCCCCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is JKTRYNMHTFZUOL-DOXAUBBCSA-N. The full InChI is InChI=1S/C36H65N7O10S/c37-16-6-5-10-27(41-32(46)15-14-31(45)38-17-7-1-2-13-33(47)48)35(49)40-19-9-21-52-23-25-53-24-22-51-20-8-18-39-30(44)12-4-3-11-29-34-28(26-54-29)42-36(50)43-34/h27-29,34H,1-26,37H2,(H,38,45)(H,39,44)(H,40,49)(H,41,46)(H,47,48)(H2,42,43,50)/t27-,28-,29-,34-/m0/s1.

What are the key properties of 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid?

6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 788.02 g/mol, XLogP of 0.93, 34 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-amino-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 155384583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).