(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

C16H19F3N4O5S — CID 121337646

About (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 121337646) has the molecular formula C16H19F3N4O5S and a molecular weight of 436.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
• PubChem CID: 121337646
• Molecular Formula: C16H19F3N4O5S
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.10
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
• SMILES: O=C(CCCC[C@@H]1SCC2NC(NC(=O)C(F)(F)F)=N[C@@H]21)ON1C(=O)CCC1=O
• InChI: InChI=1S/C16H19F3N4O5S/c17-16(18,19)14(27)22-15-20-8-7-29-9(13(8)21-15)3-1-2-4-12(26)28-23-10(24)5-6-11(23)25/h8-9,13H,1-7H2,(H2,20,21,22,27)/t8?,9-,13-/m0/s1
• InChIKey: QKUIDMMDMAQPBI-JDRUZZMFSA-N
• XLogP: 0.64
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate (CID 121337646) is (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate is O=C(CCCC[C@@H]1SCC2NC(NC(=O)C(F)(F)F)=N[C@@H]21)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate?

The InChIKey is QKUIDMMDMAQPBI-JDRUZZMFSA-N. The full InChI is InChI=1S/C16H19F3N4O5S/c17-16(18,19)14(27)22-15-20-8-7-29-9(13(8)21-15)3-1-2-4-12(26)28-23-10(24)5-6-11(23)25/h8-9,13H,1-7H2,(H2,20,21,22,27)/t8?,9-,13-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 436.41 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 121337646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).