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

C34H37F3N10O13S3 — CID 158204417

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

(2S)-2-[[4-[4-[[[(2R)-2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158204417) has the molecular formula C34H37F3N10O13S3 and a molecular weight of 946.92 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[[[(2R)-2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[[[(2R)-2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158204417
• Molecular Formula: C34H37F3N10O13S3
• Molecular Weight: 946.92 g/mol
• Exact Mass: 946.17
• IUPAC Name: (2S)-2-[[4-[4-[[[(2R)-2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H](CSOOO)C(=O)NNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CCCNc4ncc[nH]4)c3)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H36N10O11S3.C2HF3O2/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;3-2(4,5)1(6)7/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);(H,6,7)/t26-,27-;/m0./s1
• InChIKey: ZKOWGOLVVGSGCB-WMXJXTQLSA-N
• XLogP: 1.43
• TPSA: 348.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.92
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of (2S)-2-[[4-[4-[[[(2R)-2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 158204417) is (2S)-2-[[4-[4-[[[(2R)-2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is ZKOWGOLVVGSGCB-WMXJXTQLSA-N. The full InChI is InChI=1S/C32H36N10O11S3.C2HF3O2/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;3-2(4,5)1(6)7/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);(H,6,7)/t26-,27-;/m0./s1.

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

(2S)-2-[[4-[4-[[[(2R)-2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 946.92 g/mol, XLogP of 1.43, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[[[(2R)-2-amino-3-(trioxidanylsulfanyl)propanoyl]amino]sulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158204417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).