2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

C32H36N10O11S3 — CID 20748103

About 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 20748103) has the molecular formula C32H36N10O11S3 and a molecular weight of 832.90 g/mol. Its IUPAC name is 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 20748103
• Molecular Formula: C32H36N10O11S3
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.17
• IUPAC Name: 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• SMILES: NC(CSOOO)C(=O)NNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NC(CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C32H36N10O11S3/c33-26(19-54-53-52-47)30(44)39-41-56(50,51)25-9-4-21(5-10-25)20-2-7-24(8-3-20)55(48,49)40-27(31(45)46)18-37-29(43)22-6-11-28-23(16-22)17-38-42(28)15-1-12-34-32-35-13-14-36-32/h2-11,13-14,16-17,26-27,40-41,47H,1,12,15,18-19,33H2,(H,37,43)(H,39,44)(H,45,46)(H2,34,35,36)
• InChIKey: GBIATVRNAOWCHD-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 311.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 20748103) is 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is NC(CSOOO)C(=O)NNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NC(CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The InChIKey is GBIATVRNAOWCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N10O11S3/c33-26(19-54-53-52-47)30(44)39-41-56(50,51)25-9-4-21(5-10-25)20-2-7-24(8-3-20)55(48,49)40-27(31(45)46)18-37-29(43)22-6-11-28-23(16-22)17-38-42(28)15-1-12-34-32-35-13-14-36-32/h2-11,13-14,16-17,26-27,40-41,47H,1,12,15,18-19,33H2,(H,37,43)(H,39,44)(H,45,46)(H2,34,35,36).

What are the key properties of 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 832.90 g/mol, XLogP of 0.80, 21 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[[[2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20748103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).