[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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

C46H54F3N11O8S2 — CID 59988001

About [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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

[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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 59988001) has the molecular formula C46H54F3N11O8S2 and a molecular weight of 1010.13 g/mol. Its IUPAC name is [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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: [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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: 59988001
• Molecular Formula: C46H54F3N11O8S2
• Molecular Weight: 1010.13 g/mol
• Exact Mass: 1009.36
• IUPAC Name: [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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: [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)OCc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
• InChI: InChI=1S/C46H54F3N11O8S2/c47-46(48,49)39-26-37(60(58-39)33-20-22-34(23-21-33)70(51,66)67)30-14-12-29(13-15-30)27-68-44(64)35(54-43(63)31-16-18-32(19-17-31)57-59-50)8-5-7-25-53-40(61)10-2-1-6-24-52-41(62)11-4-3-9-38-42-36(28-69-38)55-45(65)56-42/h12-23,26,35-36,38,42H,1-11,24-25,27-28H2,(H,52,62)(H,53,61)(H,54,63)(H2,51,66,67)(H2,55,56,65)/t35-,36-,38-,42-/m0/s1
• InChIKey: UDIQUFDMFLXCJI-GFRCEIONSA-N
• XLogP: 6.68
• TPSA: 281.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1010.13
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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 [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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 59988001) is [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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 [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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 [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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 [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)OCc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1.

What is the InChIKey of [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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 UDIQUFDMFLXCJI-GFRCEIONSA-N. The full InChI is InChI=1S/C46H54F3N11O8S2/c47-46(48,49)39-26-37(60(58-39)33-20-22-34(23-21-33)70(51,66)67)30-14-12-29(13-15-30)27-68-44(64)35(54-43(63)31-16-18-32(19-17-31)57-59-50)8-5-7-25-53-40(61)10-2-1-6-24-52-41(62)11-4-3-9-38-42-36(28-69-38)55-45(65)56-42/h12-23,26,35-36,38,42H,1-11,24-25,27-28H2,(H,52,62)(H,53,61)(H,54,63)(H2,51,66,67)(H2,55,56,65)/t35-,36-,38-,42-/m0/s1.

What are the key properties of [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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?

[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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 1010.13 g/mol, XLogP of 6.68, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (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 59988001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).