N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide

C39H58N8O10S2 — CID 58369904

About N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide

N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide (PubChem CID 58369904) has the molecular formula C39H58N8O10S2 and a molecular weight of 863.07 g/mol. Its IUPAC name is N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide
• PubChem CID: 58369904
• Molecular Formula: C39H58N8O10S2
• Molecular Weight: 863.07 g/mol
• Exact Mass: 862.37
• IUPAC Name: N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide
• SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCC(=O)NC(CCC(N)=O)C(=O)CCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cccc12
• InChI: InChI=1S/C39H58N8O10S2/c1-47(2)30-9-5-8-27-26(30)7-6-11-33(27)59(54,55)43-18-17-37(52)44-28(13-15-34(40)49)31(48)14-16-36(51)42-20-22-57-24-23-56-21-19-41-35(50)12-4-3-10-32-38-29(25-58-32)45-39(53)46-38/h5-9,11,28-29,32,38,43H,3-4,10,12-25H2,1-2H3,(H2,40,49)(H,41,50)(H,42,51)(H,44,52)(H2,45,46,53)/t28?,29-,32-,38-/m0/s1
• InChIKey: TYKOBWXDIWZGDY-UACFPBBVSA-N
• XLogP: 0.67
• TPSA: 256.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.07
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide?

The IUPAC name of N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide (CID 58369904) is N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide.

What is the SMILES notation for N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide?

The canonical SMILES for N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide is CN(C)c1cccc2c(S(=O)(=O)NCCC(=O)NC(CCC(N)=O)C(=O)CCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cccc12.

What is the InChIKey of N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide?

The InChIKey is TYKOBWXDIWZGDY-UACFPBBVSA-N. The full InChI is InChI=1S/C39H58N8O10S2/c1-47(2)30-9-5-8-27-26(30)7-6-11-33(27)59(54,55)43-18-17-37(52)44-28(13-15-34(40)49)31(48)14-16-36(51)42-20-22-57-24-23-56-21-19-41-35(50)12-4-3-10-32-38-29(25-58-32)45-39(53)46-38/h5-9,11,28-29,32,38,43H,3-4,10,12-25H2,1-2H3,(H2,40,49)(H,41,50)(H,42,51)(H,44,52)(H2,45,46,53)/t28?,29-,32-,38-/m0/s1.

What are the key properties of N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide?

N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide has a molecular weight of 863.07 g/mol, XLogP of 0.67, 28 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]-5-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]-4-oxooctanediamide is sourced from PubChem (CID 58369904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).