(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid

C25H31F3N6O5S — CID 15222459

About (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid

(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid (PubChem CID 15222459) has the molecular formula C25H31F3N6O5S and a molecular weight of 584.62 g/mol. Its IUPAC name is (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid
• PubChem CID: 15222459
• Molecular Formula: C25H31F3N6O5S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.20
• IUPAC Name: (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCC[C@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)O
• InChI: InChI=1S/C25H31F3N6O5S/c26-25(27,28)24(33-34-24)15-10-8-14(9-11-15)21(36)30-16(22(37)38)5-3-4-12-29-19(35)7-2-1-6-18-20-17(13-40-18)31-23(39)32-20/h8-11,16-18,20H,1-7,12-13H2,(H,29,35)(H,30,36)(H,37,38)(H2,31,32,39)/t16-,17-,18-,20-/m0/s1
• InChIKey: YXNXAJWGKCYVMJ-JPLJXNOCSA-N
• XLogP: 3.06
• TPSA: 161.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid (CID 15222459) is (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid.

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

The canonical SMILES for (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCC[C@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)O.

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

The InChIKey is YXNXAJWGKCYVMJ-JPLJXNOCSA-N. The full InChI is InChI=1S/C25H31F3N6O5S/c26-25(27,28)24(33-34-24)15-10-8-14(9-11-15)21(36)30-16(22(37)38)5-3-4-12-29-19(35)7-2-1-6-18-20-17(13-40-18)31-23(39)32-20/h8-11,16-18,20H,1-7,12-13H2,(H,29,35)(H,30,36)(H,37,38)(H2,31,32,39)/t16-,17-,18-,20-/m0/s1.

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

(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid has a molecular weight of 584.62 g/mol, XLogP of 3.06, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 15222459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).