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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-3-yl]benzamide

C57H73F3N8O13S2 — CID 89032679

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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-3-yl]benzamide (PubChem CID 89032679) has the molecular formula C57H73F3N8O13S2 and a molecular weight of 1199.38 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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-3-yl]benzamide
• PubChem CID: 89032679
• Molecular Formula: C57H73F3N8O13S2
• Molecular Weight: 1199.38 g/mol
• Exact Mass: 1198.47
• 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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-3-yl]benzamide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N(C(=O)C[C@@H](NC(=O)c4ccc(C5(C(F)(F)F)NN5)cc4)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C3=O)cc1)O2
• InChI: InChI=1S/C57H73F3N8O13S2/c1-33-34(2)49-40(35(3)48(33)71)19-20-55(4,81-49)32-80-39-17-11-36(12-18-39)29-44-52(74)68(54(76)83-44)46(70)30-41(63-50(72)37-13-15-38(16-14-37)56(66-67-56)57(58,59)60)51(73)62-22-8-24-78-26-28-79-27-25-77-23-7-21-61-45(69)10-6-5-9-43-47-42(31-82-43)64-53(75)65-47/h11-18,41-44,47,66-67,71H,5-10,19-32H2,1-4H3,(H,61,69)(H,62,73)(H,63,72)(H2,64,65,75)/t41-,42+,43+,44?,47+,55?/m1/s1
• InChIKey: YFWRTGFCYSARHN-BKYAMBGYSA-N
• XLogP: 5.41
• TPSA: 293.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1199.38
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	8
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-3-yl]benzamide (CID 89032679) 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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-3-yl]benzamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N(C(=O)C[C@@H](NC(=O)c4ccc(C5(C(F)(F)F)NN5)cc4)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C3=O)cc1)O2.

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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-3-yl]benzamide?

The InChIKey is YFWRTGFCYSARHN-BKYAMBGYSA-N. The full InChI is InChI=1S/C57H73F3N8O13S2/c1-33-34(2)49-40(35(3)48(33)71)19-20-55(4,81-49)32-80-39-17-11-36(12-18-39)29-44-52(74)68(54(76)83-44)46(70)30-41(63-50(72)37-13-15-38(16-14-37)56(66-67-56)57(58,59)60)51(73)62-22-8-24-78-26-28-79-27-25-77-23-7-21-61-45(69)10-6-5-9-43-47-42(31-82-43)64-53(75)65-47/h11-18,41-44,47,66-67,71H,5-10,19-32H2,1-4H3,(H,61,69)(H,62,73)(H,63,72)(H2,64,65,75)/t41-,42+,43+,44?,47+,55?/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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-3-yl]benzamide has a molecular weight of 1199.38 g/mol, XLogP of 5.41, 30 rotatable bonds, 8 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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diaziridin-3-yl]benzamide is sourced from PubChem (CID 89032679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).