N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide

C45H66N12O17S — CID 166955498

About N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide

N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide (PubChem CID 166955498) has the molecular formula C45H66N12O17S and a molecular weight of 1079.16 g/mol. Its IUPAC name is N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide.

Molecular Properties

• Compound Name: N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide
• PubChem CID: 166955498
• Molecular Formula: C45H66N12O17S
• Molecular Weight: 1079.16 g/mol
• Exact Mass: 1078.44
• IUPAC Name: N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide
• SMILES: NC(=O)C(CCCCNC(=O)C(CCCCNc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12
• InChI: InChI=1S/C45H66N12O17S/c46-43(60)32(51-41(59)15-19-71-21-23-73-25-26-74-24-22-72-20-18-48-40(58)10-2-1-9-39-42-36(29-75-39)52-45(62)53-42)7-3-6-17-49-44(61)33(50-35-28-31(55(65)66)12-14-38(35)57(69)70)8-4-5-16-47-34-27-30(54(63)64)11-13-37(34)56(67)68/h11-14,27-28,32-33,36,39,42,47,50H,1-10,15-26,29H2,(H2,46,60)(H,48,58)(H,49,61)(H,51,59)(H2,52,53,62)/t32?,33?,36-,39?,42-/m1/s1
• InChIKey: MLNSULPYWMTOJT-KICLWTDISA-N
• XLogP: 2.94
• TPSA: 405.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.16
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide?

The IUPAC name of N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide (CID 166955498) is N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide.

What is the SMILES notation for N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide?

The canonical SMILES for N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide is NC(=O)C(CCCCNC(=O)C(CCCCNc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12.

What is the InChIKey of N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide?

The InChIKey is MLNSULPYWMTOJT-KICLWTDISA-N. The full InChI is InChI=1S/C45H66N12O17S/c46-43(60)32(51-41(59)15-19-71-21-23-73-25-26-74-24-22-72-20-18-48-40(58)10-2-1-9-39-42-36(29-75-39)52-45(62)53-42)7-3-6-17-49-44(61)33(50-35-28-31(55(65)66)12-14-38(35)57(69)70)8-4-5-16-47-34-27-30(54(63)64)11-13-37(34)56(67)68/h11-14,27-28,32-33,36,39,42,47,50H,1-10,15-26,29H2,(H2,46,60)(H,48,58)(H,49,61)(H,51,59)(H2,52,53,62)/t32?,33?,36-,39?,42-/m1/s1.

What are the key properties of N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide?

N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide has a molecular weight of 1079.16 g/mol, XLogP of 2.94, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-amino-6-oxohexyl]-2,6-bis(2,5-dinitroanilino)hexanamide is sourced from PubChem (CID 166955498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).