2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate

C31H38F3N5O7S — CID 87395731

About 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate

2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate (PubChem CID 87395731) has the molecular formula C31H38F3N5O7S and a molecular weight of 681.73 g/mol. Its IUPAC name is 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate.

Molecular Properties

• Compound Name: 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate
• PubChem CID: 87395731
• Molecular Formula: C31H38F3N5O7S
• Molecular Weight: 681.73 g/mol
• Exact Mass: 681.24
• IUPAC Name: 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate
• SMILES: NC(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O.O=C(OC(=O)C(F)(F)F)c1ccc(Nc2ccccc2)cc1
• InChI: InChI=1S/C16H28N4O4S.C15H10F3NO3/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14;16-15(17,18)14(21)22-13(20)10-6-8-12(9-7-10)19-11-4-2-1-3-5-11/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24);1-9,19H
• InChIKey: PEZMVSZFEAPYNC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.73
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate?

The IUPAC name of 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate (CID 87395731) is 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate.

What is the SMILES notation for 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate?

The canonical SMILES for 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate is NC(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O.O=C(OC(=O)C(F)(F)F)c1ccc(Nc2ccccc2)cc1.

What is the InChIKey of 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate?

The InChIKey is PEZMVSZFEAPYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O4S.C15H10F3NO3/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14;16-15(17,18)14(21)22-13(20)10-6-8-12(9-7-10)19-11-4-2-1-3-5-11/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24);1-9,19H.

What are the key properties of 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate?

2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate has a molecular weight of 681.73 g/mol, XLogP of 4.09, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid;(2,2,2-trifluoroacetyl) 4-anilinobenzoate is sourced from PubChem (CID 87395731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).