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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C52H64F3N9O11S2 — CID 89011811

IUPACN-[(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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCc1ccc(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)C3=O)cc2)nc1
InChIInChI=1S/C52H64F3N9O11S2/c1-2-33-9-16-37(58-31-33)19-24-75-38-17-10-34(11-18-38)29-42-48(69)64(50(71)77-42)44(66)30-39(59-46(67)35-12-14-36(15-13-35)51(62-63-51)52(53,54)55)47(68)57-21-6-23-73-26-28-74-27-25-72-22-5-20-56-43(65)8-4-3-7-41-45-40(32-76-41)60-49(70)61-45/h9-18,31,39-42,45H,2-8,19-30,32H2,1H3,(H,56,65)(H,57,68)(H,59,67)(H2,60,61,70)/t39-,40+,41+,42?,45+/m1/s1
InChIKeyZFUQOINLGIRNAX-MDIVMIHXSA-N
MW1112.26 g/mol
LogP5.56
Rot. Bonds32

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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 89011811) has the molecular formula C52H64F3N9O11S2 and a molecular weight of 1112.26 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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID89011811
Molecular FormulaC52H64F3N9O11S2
Molecular Weight1112.26 g/mol
Exact Mass1111.41
IUPAC NameN-[(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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCc1ccc(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)C3=O)cc2)nc1
InChIInChI=1S/C52H64F3N9O11S2/c1-2-33-9-16-37(58-31-33)19-24-75-38-17-10-34(11-18-38)29-42-48(69)64(50(71)77-42)44(66)30-39(59-46(67)35-12-14-36(15-13-35)51(62-63-51)52(53,54)55)47(68)57-21-6-23-73-26-28-74-27-25-72-22-5-20-56-43(65)8-4-3-7-41-45-40(32-76-41)60-49(70)61-45/h9-18,31,39-42,45H,2-8,19-30,32H2,1H3,(H,56,65)(H,57,68)(H,59,67)(H2,60,61,70)/t39-,40+,41+,42?,45+/m1/s1
InChIKeyZFUQOINLGIRNAX-MDIVMIHXSA-N
XLogP5.56
TPSA257.41 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.26
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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'}

Analyze 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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide with MolForge

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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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 89011811) 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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CCc1ccc(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)C3=O)cc2)nc1.
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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is ZFUQOINLGIRNAX-MDIVMIHXSA-N. The full InChI is InChI=1S/C52H64F3N9O11S2/c1-2-33-9-16-37(58-31-33)19-24-75-38-17-10-34(11-18-38)29-42-48(69)64(50(71)77-42)44(66)30-39(59-46(67)35-12-14-36(15-13-35)51(62-63-51)52(53,54)55)47(68)57-21-6-23-73-26-28-74-27-25-72-22-5-20-56-43(65)8-4-3-7-41-45-40(32-76-41)60-49(70)61-45/h9-18,31,39-42,45H,2-8,19-30,32H2,1H3,(H,56,65)(H,57,68)(H,59,67)(H2,60,61,70)/t39-,40+,41+,42?,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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 1112.26 g/mol, XLogP of 5.56, 32 rotatable bonds, 5 hydrogen bond donors, and 16 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-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 89011811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).