(3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid

C33H48F3N7O9S — CID 89032656

About (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid

(3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid (PubChem CID 89032656) has the molecular formula C33H48F3N7O9S and a molecular weight of 775.85 g/mol. Its IUPAC name is (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid
• PubChem CID: 89032656
• Molecular Formula: C33H48F3N7O9S
• Molecular Weight: 775.85 g/mol
• Exact Mass: 775.32
• IUPAC Name: (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid
• SMILES: O=C(O)C[C@@H](NC(=O)c1ccc(C2(C(F)(F)F)NN2)cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C33H48F3N7O9S/c34-33(35,36)32(42-43-32)22-9-7-21(8-10-22)29(47)39-23(19-27(45)46)30(48)38-12-4-14-51-16-18-52-17-15-50-13-3-11-37-26(44)6-2-1-5-25-28-24(20-53-25)40-31(49)41-28/h7-10,23-25,28,42-43H,1-6,11-20H2,(H,37,44)(H,38,48)(H,39,47)(H,45,46)(H2,40,41,49)/t23-,24+,25+,28+/m1/s1
• InChIKey: YSPRLNRCNFXQJR-RBOWJBJUSA-N
• XLogP: 0.87
• TPSA: 237.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.85
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid?

The IUPAC name of (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid (CID 89032656) is (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid.

What is the SMILES notation for (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid?

The canonical SMILES for (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid is O=C(O)C[C@@H](NC(=O)c1ccc(C2(C(F)(F)F)NN2)cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid?

The InChIKey is YSPRLNRCNFXQJR-RBOWJBJUSA-N. The full InChI is InChI=1S/C33H48F3N7O9S/c34-33(35,36)32(42-43-32)22-9-7-21(8-10-22)29(47)39-23(19-27(45)46)30(48)38-12-4-14-51-16-18-52-17-15-50-13-3-11-37-26(44)6-2-1-5-25-28-24(20-53-25)40-31(49)41-28/h7-10,23-25,28,42-43H,1-6,11-20H2,(H,37,44)(H,38,48)(H,39,47)(H,45,46)(H2,40,41,49)/t23-,24+,25+,28+/m1/s1.

What are the key properties of (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid?

(3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid has a molecular weight of 775.85 g/mol, XLogP of 0.87, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 89032656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).