[2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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 59439718

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

[2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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 59439718) has the molecular formula C46H54F3N11O9S2 and a molecular weight of 1026.13 g/mol. Its IUPAC name is [2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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: [2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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: 59439718
• Molecular Formula: C46H54F3N11O9S2
• Molecular Weight: 1026.13 g/mol
• Exact Mass: 1025.35
• IUPAC Name: [2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(OC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC(=O)c2ccc(N=[N+]=[N-])cc2)c1O
• InChI: InChI=1S/C46H54F3N11O9S2/c1-27-13-22-32(35-25-37(46(47,48)49)58-60(35)30-18-20-31(21-19-30)71(51,67)68)42(41(27)63)69-44(65)33(54-43(64)28-14-16-29(17-15-28)57-59-50)9-6-8-24-53-38(61)11-3-2-7-23-52-39(62)12-5-4-10-36-40-34(26-70-36)55-45(66)56-40/h13-22,25,33-34,36,40,63H,2-12,23-24,26H2,1H3,(H,52,62)(H,53,61)(H,54,64)(H2,51,67,68)(H2,55,56,66)/t33-,34-,36-,40-/m0/s1
• InChIKey: FLEVHFXEAVMTNL-XUHMDZHKSA-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 [2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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 [2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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 59439718) is [2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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 [2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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 [2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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 Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(OC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC(=O)c2ccc(N=[N+]=[N-])cc2)c1O.

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

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

[2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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 [2-hydroxy-3-methyl-6-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl] (2S)-6-[6-[5-[(3aS,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 59439718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).