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

C46H54F3N11O8S2 — CID 59439720

About N-[(2S)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]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]pentanoylamino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide (PubChem CID 59439720) has the molecular formula C46H54F3N11O8S2 and a molecular weight of 1010.13 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]pentanoylamino]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]pentanoylamino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide
• PubChem CID: 59439720
• Molecular Formula: C46H54F3N11O8S2
• Molecular Weight: 1010.13 g/mol
• Exact Mass: 1009.36
• 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]pentanoylamino]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)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)NC(=O)c3ccc(N=[N+]=[N-])cc3)cc2)cc1O
• InChI: InChI=1S/C46H54F3N11O8S2/c1-28-13-14-30(25-37(28)61)36-26-39(46(47,48)49)57-60(36)32-19-21-33(22-20-32)70(67,68)58-44(65)34(53-43(64)29-15-17-31(18-16-29)56-59-50)9-6-8-24-52-40(62)11-3-2-7-23-51-41(63)12-5-4-10-38-42-35(27-69-38)54-45(66)55-42/h13-22,25-26,34-35,38,42,61H,2-12,23-24,27H2,1H3,(H,51,63)(H,52,62)(H,53,64)(H,58,65)(H2,54,55,66)/t34-,35-,38-,42-/m0/s1
• InChIKey: UQSLMDUVCAMBNU-WBQMVEGKSA-N
• XLogP: 6.81
• TPSA: 278.48 Ų
• H-Bond Donors: 7
• 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	6.81
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]pentanoylamino]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]pentanoylamino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide (CID 59439720) is N-[(2S)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]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]pentanoylamino]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]pentanoylamino]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)CCCC[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]pentanoylamino]hexanoylamino]-1-[[4-[5-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The InChIKey is UQSLMDUVCAMBNU-WBQMVEGKSA-N. The full InChI is InChI=1S/C46H54F3N11O8S2/c1-28-13-14-30(25-37(28)61)36-26-39(46(47,48)49)57-60(36)32-19-21-33(22-20-32)70(67,68)58-44(65)34(53-43(64)29-15-17-31(18-16-29)56-59-50)9-6-8-24-52-40(62)11-3-2-7-23-51-41(63)12-5-4-10-38-42-35(27-69-38)54-45(66)55-42/h13-22,25-26,34-35,38,42,61H,2-12,23-24,27H2,1H3,(H,51,63)(H,52,62)(H,53,64)(H,58,65)(H2,54,55,66)/t34-,35-,38-,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]pentanoylamino]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]pentanoylamino]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 1010.13 g/mol, XLogP of 6.81, 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]pentanoylamino]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 59439720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).