N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide

C47H56F3N11O8S2 — CID 59584785

About N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide

N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide (PubChem CID 59584785) has the molecular formula C47H56F3N11O8S2 and a molecular weight of 1024.16 g/mol. Its IUPAC name is N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide
• PubChem CID: 59584785
• Molecular Formula: C47H56F3N11O8S2
• Molecular Weight: 1024.16 g/mol
• Exact Mass: 1023.37
• IUPAC Name: N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)C(C)CCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)NC(=O)c3ccc(N=[N+]=[N-])cc3)cc2)cc1O
• InChI: InChI=1S/C47H56F3N11O8S2/c1-28-13-14-31(25-38(28)62)37-26-40(47(48,49)50)58-61(37)33-19-21-34(22-20-33)71(68,69)59-45(66)35(54-44(65)30-15-17-32(18-16-30)57-60-51)10-5-7-23-52-41(63)12-4-3-6-24-53-43(64)29(2)9-8-11-39-42-36(27-70-39)55-46(67)56-42/h13-22,25-26,29,35-36,39,42,62H,3-12,23-24,27H2,1-2H3,(H,52,63)(H,53,64)(H,54,65)(H,59,66)(H2,55,56,67)/t29?,35-,36-,39-,42-/m0/s1
• InChIKey: DNXXCNWCCLCMMI-HPMHWKRZSA-N
• XLogP: 7.05
• TPSA: 278.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1024.16
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	7
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 N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The IUPAC name of N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide (CID 59584785) is N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide.

What is the SMILES notation for N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The canonical SMILES for N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)[C@H](CCCCNC(=O)CCCCCNC(=O)C(C)CCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)NC(=O)c3ccc(N=[N+]=[N-])cc3)cc2)cc1O.

What is the InChIKey of N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The InChIKey is DNXXCNWCCLCMMI-HPMHWKRZSA-N. The full InChI is InChI=1S/C47H56F3N11O8S2/c1-28-13-14-31(25-38(28)62)37-26-40(47(48,49)50)58-61(37)33-19-21-34(22-20-33)71(68,69)59-45(66)35(54-44(65)30-15-17-32(18-16-30)57-60-51)10-5-7-23-52-41(63)12-4-3-6-24-53-43(64)29(2)9-8-11-39-42-36(27-70-39)55-46(67)56-42/h13-22,25-26,29,35-36,39,42,62H,3-12,23-24,27H2,1-2H3,(H,52,63)(H,53,64)(H,54,65)(H,59,66)(H2,55,56,67)/t29?,35-,36-,39-,42-/m0/s1.

What are the key properties of N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide has a molecular weight of 1024.16 g/mol, XLogP of 7.05, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methylpentanoyl]amino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide is sourced from PubChem (CID 59584785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).