6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide

C43H65N7O4S — CID 91181681

About 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide (PubChem CID 91181681) has the molecular formula C43H65N7O4S and a molecular weight of 776.11 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide
• PubChem CID: 91181681
• Molecular Formula: C43H65N7O4S
• Molecular Weight: 776.11 g/mol
• Exact Mass: 775.48
• IUPAC Name: 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide
• SMILES: CCN(CCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccc(C=Cc2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C43H65N7O4S/c1-4-50(36-26-22-34(23-27-36)19-18-33-20-24-35(25-21-33)49(2)3)31-13-30-46-40(52)16-8-6-11-28-44-39(51)15-7-5-12-29-45-41(53)17-10-9-14-38-42-37(32-55-38)47-43(54)48-42/h18-27,37-38,42H,4-17,28-32H2,1-3H3,(H,44,51)(H,45,53)(H,46,52)(H2,47,48,54)/t37-,38-,42-/m0/s1
• InChIKey: BXLKSIBQHIXXMZ-MDHXRGRUSA-N
• XLogP: 6.33
• TPSA: 134.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.11
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide?

The IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide (CID 91181681) is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide.

What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide?

The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide is CCN(CCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1ccc(C=Cc2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide?

The InChIKey is BXLKSIBQHIXXMZ-MDHXRGRUSA-N. The full InChI is InChI=1S/C43H65N7O4S/c1-4-50(36-26-22-34(23-27-36)19-18-33-20-24-35(25-21-33)49(2)3)31-13-30-46-40(52)16-8-6-11-28-44-39(51)15-7-5-12-29-45-41(53)17-10-9-14-38-42-37(32-55-38)47-43(54)48-42/h18-27,37-38,42H,4-17,28-32H2,1-3H3,(H,44,51)(H,45,53)(H,46,52)(H2,47,48,54)/t37-,38-,42-/m0/s1.

What are the key properties of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide?

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide has a molecular weight of 776.11 g/mol, XLogP of 6.33, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 91181681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).