[4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate

C46H54F3N11O9S2 — CID 136987108

About [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate

[4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate (PubChem CID 136987108) has the molecular formula C46H54F3N11O9S2 and a molecular weight of 1026.13 g/mol. Its IUPAC name is [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate.

Molecular Properties

• Compound Name: [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate
• PubChem CID: 136987108
• Molecular Formula: C46H54F3N11O9S2
• Molecular Weight: 1026.13 g/mol
• Exact Mass: 1025.35
• IUPAC Name: [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate
• SMILES: Cc1cc(O)c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)NC(=O)c1ccc(N=[N+]=[N-])cc1
• InChI: InChI=1S/C46H54F3N11O9S2/c1-27-23-36(61)32(35-25-39(46(47,48)49)58-60(35)30-17-19-31(20-18-30)71(51,67)68)24-37(27)69-44(65)33(54-43(64)28-13-15-29(16-14-28)57-59-50)9-6-8-22-53-40(62)11-3-2-7-21-52-41(63)12-5-4-10-38-42-34(26-70-38)55-45(66)56-42/h13-20,23-25,33-34,38,42,61H,2-12,21-22,26H2,1H3,(H,52,63)(H,53,62)(H,54,64)(H2,51,67,68)(H2,55,56,66)/t33-,34-,38-,42+/m0/s1
• InChIKey: QAFDWKDEQMRYRJ-IZDGVNIKSA-N
• XLogP: 6.55
• TPSA: 301.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.13
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate?

The IUPAC name of [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate (CID 136987108) is [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate.

What is the SMILES notation for [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate?

The canonical SMILES for [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate is Cc1cc(O)c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1OC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)NC(=O)c1ccc(N=[N+]=[N-])cc1.

What is the InChIKey of [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate?

The InChIKey is QAFDWKDEQMRYRJ-IZDGVNIKSA-N. The full InChI is InChI=1S/C46H54F3N11O9S2/c1-27-23-36(61)32(35-25-39(46(47,48)49)58-60(35)30-17-19-31(20-18-30)71(51,67)68)24-37(27)69-44(65)33(54-43(64)28-13-15-29(16-14-28)57-59-50)9-6-8-22-53-40(62)11-3-2-7-21-52-41(63)12-5-4-10-38-42-34(26-70-38)55-45(66)56-42/h13-20,23-25,33-34,38,42,61H,2-12,21-22,26H2,1H3,(H,52,63)(H,53,62)(H,54,64)(H2,51,67,68)(H2,55,56,66)/t33-,34-,38-,42+/m0/s1.

What are the key properties of [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate?

[4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate has a molecular weight of 1026.13 g/mol, XLogP of 6.55, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(4-azidobenzoyl)amino]hexanoate is sourced from PubChem (CID 136987108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).