N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide

C36H51N7O7S — CID 122695805

About N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide

N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide (PubChem CID 122695805) has the molecular formula C36H51N7O7S and a molecular weight of 725.91 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide
• PubChem CID: 122695805
• Molecular Formula: C36H51N7O7S
• Molecular Weight: 725.91 g/mol
• Exact Mass: 725.36
• IUPAC Name: N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide
• SMILES: NCCCC[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2N
• InChI: InChI=1S/C36H51N7O7S/c37-17-7-6-10-28(41-34(46)27-15-13-26(14-16-27)33(45)25-8-2-1-3-9-25)35(47)40-19-21-50-23-22-49-20-18-39-31(44)12-5-4-11-30-32-29(24-51-30)43(38)36(48)42-32/h1-3,8-9,13-16,28-30,32H,4-7,10-12,17-24,37-38H2,(H,39,44)(H,40,47)(H,41,46)(H,42,48)/t28-,29-,30-,32-/m0/s1
• InChIKey: RRSKDSGACGZZFV-GKCWTWCASA-N
• XLogP: 1.72
• TPSA: 207.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.91
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide?

The IUPAC name of N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide (CID 122695805) is N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide.

What is the SMILES notation for N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide?

The canonical SMILES for N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide is NCCCC[C@H](NC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2N.

What is the InChIKey of N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide?

The InChIKey is RRSKDSGACGZZFV-GKCWTWCASA-N. The full InChI is InChI=1S/C36H51N7O7S/c37-17-7-6-10-28(41-34(46)27-15-13-26(14-16-27)33(45)25-8-2-1-3-9-25)35(47)40-19-21-50-23-22-49-20-18-39-31(44)12-5-4-11-30-32-29(24-51-30)43(38)36(48)42-32/h1-3,8-9,13-16,28-30,32H,4-7,10-12,17-24,37-38H2,(H,39,44)(H,40,47)(H,41,46)(H,42,48)/t28-,29-,30-,32-/m0/s1.

What are the key properties of N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide?

N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide has a molecular weight of 725.91 g/mol, XLogP of 1.72, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[2-[2-[5-[(3aR,6S,6aS)-3-amino-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-6-amino-1-oxohexan-2-yl]-4-benzoylbenzamide is sourced from PubChem (CID 122695805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).