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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide

C47H56F3N11O7S2 — CID 59584795

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-(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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide (PubChem CID 59584795) has the molecular formula C47H56F3N11O7S2 and a molecular weight of 1008.16 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-(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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide
• PubChem CID: 59584795
• Molecular Formula: C47H56F3N11O7S2
• Molecular Weight: 1008.16 g/mol
• Exact Mass: 1007.38
• 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-(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)cc1
• InChI: InChI=1S/C47H56F3N11O7S2/c1-29-13-15-31(16-14-29)38-27-40(47(48,49)50)58-61(38)34-21-23-35(24-22-34)70(67,68)59-45(65)36(54-44(64)32-17-19-33(20-18-32)57-60-51)10-5-7-25-52-41(62)12-4-3-6-26-53-43(63)30(2)9-8-11-39-42-37(28-69-39)55-46(66)56-42/h13-24,27,30,36-37,39,42H,3-12,25-26,28H2,1-2H3,(H,52,62)(H,53,63)(H,54,64)(H,59,65)(H2,55,56,66)/t30?,36-,37-,39-,42-/m0/s1
• InChIKey: ITTOESCVJKMUDA-BBWRNDPASA-N
• XLogP: 7.35
• TPSA: 258.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1008.16
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-(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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide (CID 59584795) 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-(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-(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-(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)cc1.

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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The InChIKey is ITTOESCVJKMUDA-BBWRNDPASA-N. The full InChI is InChI=1S/C47H56F3N11O7S2/c1-29-13-15-31(16-14-29)38-27-40(47(48,49)50)58-61(38)34-21-23-35(24-22-34)70(67,68)59-45(65)36(54-44(64)32-17-19-33(20-18-32)57-60-51)10-5-7-25-52-41(62)12-4-3-6-26-53-43(63)30(2)9-8-11-39-42-37(28-69-39)55-46(66)56-42/h13-24,27,30,36-37,39,42H,3-12,25-26,28H2,1-2H3,(H,52,62)(H,53,63)(H,54,64)(H,59,65)(H2,55,56,66)/t30?,36-,37-,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-(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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide has a molecular weight of 1008.16 g/mol, XLogP of 7.35, 24 rotatable bonds, 6 hydrogen bond donors, and 11 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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide is sourced from PubChem (CID 59584795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).