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

C46H54F3N11O7S2 — CID 58609505

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

N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide (PubChem CID 58609505) has the molecular formula C46H54F3N11O7S2 and a molecular weight of 994.14 g/mol. Its IUPAC name is N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide.

Molecular Properties

• Compound Name: N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide
• PubChem CID: 58609505
• Molecular Formula: C46H54F3N11O7S2
• Molecular Weight: 994.14 g/mol
• Exact Mass: 993.36
• IUPAC Name: N-[(2R)-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-(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)cc1
• InChI: InChI=1S/C46H54F3N11O7S2/c1-29-13-15-30(16-14-29)37-27-39(46(47,48)49)57-60(37)33-21-23-34(24-22-33)69(66,67)58-44(64)35(53-43(63)31-17-19-32(20-18-31)56-59-50)9-6-8-26-52-40(61)11-3-2-7-25-51-41(62)12-5-4-10-38-42-36(28-68-38)54-45(65)55-42/h13-24,27,35-36,38,42H,2-12,25-26,28H2,1H3,(H,51,62)(H,52,61)(H,53,63)(H,58,64)(H2,54,55,65)/t35-,36+,38+,42+/m1/s1
• InChIKey: KYXGCYUBBDJZHN-AIXUCEFKSA-N
• XLogP: 7.10
• TPSA: 258.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	994.14
LogP ≤ 5	7.10
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-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The IUPAC name of N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide (CID 58609505) is N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide.

What is the SMILES notation for N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The canonical SMILES for N-[(2R)-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-(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)cc1.

What is the InChIKey of N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The InChIKey is KYXGCYUBBDJZHN-AIXUCEFKSA-N. The full InChI is InChI=1S/C46H54F3N11O7S2/c1-29-13-15-30(16-14-29)37-27-39(46(47,48)49)57-60(37)33-21-23-34(24-22-33)69(66,67)58-44(64)35(53-43(63)31-17-19-32(20-18-31)56-59-50)9-6-8-26-52-40(61)11-3-2-7-25-51-41(62)12-5-4-10-38-42-36(28-68-38)54-45(65)55-42/h13-24,27,35-36,38,42H,2-12,25-26,28H2,1H3,(H,51,62)(H,52,61)(H,53,63)(H,58,64)(H2,54,55,65)/t35-,36+,38+,42+/m1/s1.

What are the key properties of N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide has a molecular weight of 994.14 g/mol, XLogP of 7.10, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-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-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]-4-azidobenzamide is sourced from PubChem (CID 58609505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).