N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide

C48H73N11O12S — CID 178189866

About N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide

N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide (PubChem CID 178189866) has the molecular formula C48H73N11O12S and a molecular weight of 1028.24 g/mol. Its IUPAC name is N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide.

Molecular Properties

• Compound Name: N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide
• PubChem CID: 178189866
• Molecular Formula: C48H73N11O12S
• Molecular Weight: 1028.24 g/mol
• Exact Mass: 1027.52
• IUPAC Name: N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1ccc(/N=N/c2cc(CCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)ccc2O)cc1
• InChI: InChI=1S/C48H73N11O12S/c49-59-54-21-25-69-29-33-71-32-28-68-24-20-53-47(64)37-11-13-38(14-12-37)57-58-39-34-36(10-15-41(39)60)16-19-52-45(63)9-3-8-44(62)51-18-5-23-67-27-31-70-30-26-66-22-4-17-50-43(61)7-2-1-6-42-46-40(35-72-42)55-48(65)56-46/h10-15,34,40,42,46,60H,1-9,16-33,35H2,(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H2,55,56,65)/b58-57+/t40-,42-,46-/m0/s1
• InChIKey: UKZXMMPTDHKBMH-AFNPWTCPSA-N
• XLogP: 4.51
• TPSA: 306.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.24
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide?

The IUPAC name of N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide (CID 178189866) is N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide.

What is the SMILES notation for N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide?

The canonical SMILES for N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide is [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1ccc(/N=N/c2cc(CCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)ccc2O)cc1.

What is the InChIKey of N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide?

The InChIKey is UKZXMMPTDHKBMH-AFNPWTCPSA-N. The full InChI is InChI=1S/C48H73N11O12S/c49-59-54-21-25-69-29-33-71-32-28-68-24-20-53-47(64)37-11-13-38(14-12-37)57-58-39-34-36(10-15-41(39)60)16-19-52-45(63)9-3-8-44(62)51-18-5-23-67-27-31-70-30-26-66-22-4-17-50-43(61)7-2-1-6-42-46-40(35-72-42)55-48(65)56-46/h10-15,34,40,42,46,60H,1-9,16-33,35H2,(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H2,55,56,65)/b58-57+/t40-,42-,46-/m0/s1.

What are the key properties of N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide?

N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide has a molecular weight of 1028.24 g/mol, XLogP of 4.51, 41 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]propyl]-N'-[2-[3-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]pentanediamide is sourced from PubChem (CID 178189866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).