2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid)

C56H65F18N11O24S2 — CID 173209626

About 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid)

2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid) (PubChem CID 173209626) has the molecular formula C56H65F18N11O24S2 and a molecular weight of 1682.29 g/mol. Its IUPAC name is 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 173209626
• Molecular Formula: C56H65F18N11O24S2
• Molecular Weight: 1682.29 g/mol
• Exact Mass: 1681.34
• IUPAC Name: 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid)
• SMILES: NC(=O)CCC(N)C(=O)NCCCOCCOCCOCCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NC(CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H59N11O12S2.6C2HF3O2/c45-37(13-15-40(46)56)42(58)47-17-2-22-65-24-26-67-27-25-66-23-3-18-53-68(61,62)35-9-4-31(5-10-35)32-6-11-36(12-7-32)69(63,64)54-38(43(59)60)30-51-41(57)33-8-14-39-34(28-33)29-52-55(39)21-1-16-48-44-49-19-20-50-44;6*3-2(4,5)1(6)7/h4-12,14,19-20,28-29,37-38,53-54H,1-3,13,15-18,21-27,30,45H2,(H2,46,56)(H,47,58)(H,51,57)(H,59,60)(H2,48,49,50);6*(H,6,7)
• InChIKey: BMFXEYRWTTWLMC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 566.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1682.29
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid) (CID 173209626) is 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid) is NC(=O)CCC(N)C(=O)NCCCOCCOCCOCCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NC(CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid)?

The InChIKey is BMFXEYRWTTWLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N11O12S2.6C2HF3O2/c45-37(13-15-40(46)56)42(58)47-17-2-22-65-24-26-67-27-25-66-23-3-18-53-68(61,62)35-9-4-31(5-10-35)32-6-11-36(12-7-32)69(63,64)54-38(43(59)60)30-51-41(57)33-8-14-39-34(28-33)29-52-55(39)21-1-16-48-44-49-19-20-50-44;6*3-2(4,5)1(6)7/h4-12,14,19-20,28-29,37-38,53-54H,1-3,13,15-18,21-27,30,45H2,(H2,46,56)(H,47,58)(H,51,57)(H,59,60)(H2,48,49,50);6*(H,6,7).

What are the key properties of 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid)?

2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1682.29 g/mol, XLogP of 4.71, 33 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3-[2-[2-[3-[(2,5-diamino-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;hexakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173209626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).