N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C52H64F3N9O12S2 — CID 91210273

About N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 91210273) has the molecular formula C52H64F3N9O12S2 and a molecular weight of 1128.26 g/mol. Its IUPAC name is N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 91210273
• Molecular Formula: C52H64F3N9O12S2
• Molecular Weight: 1128.26 g/mol
• Exact Mass: 1127.41
• IUPAC Name: N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: CCc1c[nH]c(CCOc2ccc(Cc3sc(=O)n(C(=O)C[C@@H](NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3O)cc2)cc1=O
• InChI: InChI=1S/C52H64F3N9O12S2/c1-2-33-30-58-36(28-40(33)65)17-22-76-37-15-9-32(10-16-37)27-42-48(70)64(50(72)78-42)44(67)29-38(59-46(68)34-11-13-35(14-12-34)51(62-63-51)52(53,54)55)47(69)57-19-6-21-74-24-26-75-25-23-73-20-5-18-56-43(66)8-4-3-7-41-45-39(31-77-41)60-49(71)61-45/h9-16,28,30,38-39,41,45,70H,2-8,17-27,29,31H2,1H3,(H,56,66)(H,57,69)(H,58,65)(H,59,68)(H2,60,61,71)/t38-,39+,41+,45+/m1/s1
• InChIKey: QUJOOXGOYWLJRF-MCGGVZFQSA-N
• XLogP: 4.88
• TPSA: 282.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.26
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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 N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 91210273) is N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CCc1c[nH]c(CCOc2ccc(Cc3sc(=O)n(C(=O)C[C@@H](NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3O)cc2)cc1=O.

What is the InChIKey of N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is QUJOOXGOYWLJRF-MCGGVZFQSA-N. The full InChI is InChI=1S/C52H64F3N9O12S2/c1-2-33-30-58-36(28-40(33)65)17-22-76-37-15-9-32(10-16-37)27-42-48(70)64(50(72)78-42)44(67)29-38(59-46(68)34-11-13-35(14-12-34)51(62-63-51)52(53,54)55)47(69)57-19-6-21-74-24-26-75-25-23-73-20-5-18-56-43(66)8-4-3-7-41-45-39(31-77-41)60-49(71)61-45/h9-16,28,30,38-39,41,45,70H,2-8,17-27,29,31H2,1H3,(H,56,66)(H,57,69)(H,58,65)(H,59,68)(H2,60,61,71)/t38-,39+,41+,45+/m1/s1.

What are the key properties of N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 1128.26 g/mol, XLogP of 4.88, 32 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[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-[5-[[4-[2-(5-ethyl-4-oxo-1H-pyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 91210273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).