[5-methyl-2-[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

C46H54F3N11O8S2 — CID 59439725

About [5-methyl-2-[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

[5-methyl-2-[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 59439725) has the molecular formula C46H54F3N11O8S2 and a molecular weight of 1010.13 g/mol. Its IUPAC name is [5-methyl-2-[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: [5-methyl-2-[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: 59439725
• Molecular Formula: C46H54F3N11O8S2
• Molecular Weight: 1010.13 g/mol
• Exact Mass: 1009.36
• IUPAC Name: [5-methyl-2-[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)c1
• InChI: InChI=1S/C46H54F3N11O8S2/c1-28-13-22-33(36-26-39(46(47,48)49)58-60(36)31-18-20-32(21-19-31)70(51,66)67)37(25-28)68-44(64)34(54-43(63)29-14-16-30(17-15-29)57-59-50)9-6-8-24-53-40(61)11-3-2-7-23-52-41(62)12-5-4-10-38-42-35(27-69-38)55-45(65)56-42/h13-22,25-26,34-35,38,42H,2-12,23-24,27H2,1H3,(H,52,62)(H,53,61)(H,54,63)(H2,51,66,67)(H2,55,56,65)/t34-,35-,38-,42-/m0/s1
• InChIKey: RLVMJNHUEFKQSM-WBQMVEGKSA-N
• XLogP: 6.85
• TPSA: 281.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1010.13
LogP ≤ 5	6.85
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 [5-methyl-2-[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 [5-methyl-2-[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 59439725) is [5-methyl-2-[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 [5-methyl-2-[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 [5-methyl-2-[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)c1.

What is the InChIKey of [5-methyl-2-[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 RLVMJNHUEFKQSM-WBQMVEGKSA-N. The full InChI is InChI=1S/C46H54F3N11O8S2/c1-28-13-22-33(36-26-39(46(47,48)49)58-60(36)31-18-20-32(21-19-31)70(51,66)67)37(25-28)68-44(64)34(54-43(63)29-14-16-30(17-15-29)57-59-50)9-6-8-24-53-40(61)11-3-2-7-23-52-41(62)12-5-4-10-38-42-35(27-69-38)55-45(65)56-42/h13-22,25-26,34-35,38,42H,2-12,23-24,27H2,1H3,(H,52,62)(H,53,61)(H,54,63)(H2,51,66,67)(H2,55,56,65)/t34-,35-,38-,42-/m0/s1.

What are the key properties of [5-methyl-2-[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?

[5-methyl-2-[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 1010.13 g/mol, XLogP of 6.85, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-2-[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 59439725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).