[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate

C47H55F3N10O8S2 — CID 59584798

About [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate

[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate (PubChem CID 59584798) has the molecular formula C47H55F3N10O8S2 and a molecular weight of 1009.15 g/mol. Its IUPAC name is [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate.

Molecular Properties

• Compound Name: [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate
• PubChem CID: 59584798
• Molecular Formula: C47H55F3N10O8S2
• Molecular Weight: 1009.15 g/mol
• Exact Mass: 1008.36
• IUPAC Name: [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate
• SMILES: [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=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/C47H55F3N10O8S2/c48-47(49,50)41-27-39(60(58-41)34-22-24-36(25-23-34)70(52,66)67)31-16-14-30(15-17-31)28-68-45(64)37(54-44(63)32-18-20-33(21-19-32)57-59-51)11-7-8-26-53-42(62)13-4-2-1-3-9-35(61)10-5-6-12-40-43-38(29-69-40)55-46(65)56-43/h14-25,27,37-38,40,43H,1-13,26,28-29H2,(H,53,62)(H,54,63)(H2,52,66,67)(H2,55,56,65)/t37-,38-,40-,43-/m0/s1
• InChIKey: XBCXJYPRPGAMBD-JCTNQKNFSA-N
• XLogP: 7.91
• TPSA: 269.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.15
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	5
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-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate?

The IUPAC name of [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate (CID 59584798) is [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate.

What is the SMILES notation for [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate?

The canonical SMILES for [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate is [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=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-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate?

The InChIKey is XBCXJYPRPGAMBD-JCTNQKNFSA-N. The full InChI is InChI=1S/C47H55F3N10O8S2/c48-47(49,50)41-27-39(60(58-41)34-22-24-36(25-23-34)70(52,66)67)31-16-14-30(15-17-31)28-68-45(64)37(54-44(63)32-18-20-33(21-19-32)57-59-51)11-7-8-26-53-42(62)13-4-2-1-3-9-35(61)10-5-6-12-40-43-38(29-69-40)55-46(65)56-43/h14-25,27,37-38,40,43H,1-13,26,28-29H2,(H,53,62)(H,54,63)(H2,52,66,67)(H2,55,56,65)/t37-,38-,40-,43-/m0/s1.

What are the key properties of [4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate?

[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2S)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate has a molecular weight of 1009.15 g/mol, XLogP of 7.91, 26 rotatable bonds, 5 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-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate is sourced from PubChem (CID 59584798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).