[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate

C52H66FN9O12S2 — CID 89011616

About [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate

[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate (PubChem CID 89011616) has the molecular formula C52H66FN9O12S2 and a molecular weight of 1092.28 g/mol. Its IUPAC name is [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate
• PubChem CID: 89011616
• Molecular Formula: C52H66FN9O12S2
• Molecular Weight: 1092.28 g/mol
• Exact Mass: 1091.43
• IUPAC Name: [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate
• SMILES: CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1OC(=O)C[C@@H](NC(=O)c1ccc(C2(CF)N=N2)cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C52H66FN9O12S2/c1-2-34-30-56-37(17-22-73-38-15-9-33(10-16-38)27-43-49(67)60-51(69)76-43)28-41(34)74-45(64)29-39(57-47(65)35-11-13-36(14-12-35)52(32-53)61-62-52)48(66)55-19-6-21-71-24-26-72-25-23-70-20-5-18-54-44(63)8-4-3-7-42-46-40(31-75-42)58-50(68)59-46/h9-16,28,30,39-40,42-43,46H,2-8,17-27,29,31-32H2,1H3,(H,54,63)(H,55,66)(H,57,65)(H2,58,59,68)(H,60,67,69)/t39-,40+,42+,43?,46+/m1/s1
• InChIKey: VNDHMRIVLUNJEF-FZNVLHLQSA-N
• XLogP: 4.63
• TPSA: 275.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.28
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate?

The IUPAC name of [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate (CID 89011616) is [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate.

What is the SMILES notation for [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate?

The canonical SMILES for [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate is CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1OC(=O)C[C@@H](NC(=O)c1ccc(C2(CF)N=N2)cc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate?

The InChIKey is VNDHMRIVLUNJEF-FZNVLHLQSA-N. The full InChI is InChI=1S/C52H66FN9O12S2/c1-2-34-30-56-37(17-22-73-38-15-9-33(10-16-38)27-43-49(67)60-51(69)76-43)28-41(34)74-45(64)29-39(57-47(65)35-11-13-36(14-12-35)52(32-53)61-62-52)48(66)55-19-6-21-71-24-26-72-25-23-70-20-5-18-54-44(63)8-4-3-7-42-46-40(31-75-42)58-50(68)59-46/h9-16,28,30,39-40,42-43,46H,2-8,17-27,29,31-32H2,1H3,(H,54,63)(H,55,66)(H,57,65)(H2,58,59,68)(H,60,67,69)/t39-,40+,42+,43?,46+/m1/s1.

What are the key properties of [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate?

[2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate has a molecular weight of 1092.28 g/mol, XLogP of 4.63, 34 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-ethyl-4-pyridinyl] (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]-3-[[4-[3-(fluoromethyl)diazirin-3-yl]benzoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 89011616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).