N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C₃₅H₃₅F₃N₆O₇S — CID 140500362

About N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 140500362) has the molecular formula C₃₅H₃₅F₃N₆O₇S and a molecular weight of 740.76 g/mol. Its IUPAC name is N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 140500362
• Molecular Formula: C₃₅H₃₅F₃N₆O₇S
• Molecular Weight: 740.76 g/mol
• Exact Mass: 740.22
• IUPAC Name: N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)N(C(=O)C[C@@H](NC(=O)c4ccc(C5(C(F)(F)F)N=N5)cc4)C(=O)NCCCO)C3=O)cc2)nc1
• InChI: InChI=1S/C35H35F3N6O7S/c1-2-21-4-11-25(40-20-21)14-17-51-26-12-5-22(6-13-26)18-28-32(49)44(33(50)52-28)29(46)19-27(31(48)39-15-3-16-45)41-30(47)23-7-9-24(10-8-23)34(42-43-34)35(36,37)38/h4-13,20,27-28,45H,2-3,14-19H2,1H3,(H,39,48)(H,41,47)/t27-,28?/m1/s1
• InChIKey: KMTVVAWOZNBVLK-QXPUDEPPSA-N
• XLogP: 4.27
• TPSA: 179.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.76
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 140500362) is N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-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)NCCCO)C3=O)cc2)nc1.

What is the InChIKey of N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is KMTVVAWOZNBVLK-QXPUDEPPSA-N. The full InChI is InChI=1S/C35H35F3N6O7S/c1-2-21-4-11-25(40-20-21)14-17-51-26-12-5-22(6-13-26)18-28-32(49)44(33(50)52-28)29(46)19-27(31(48)39-15-3-16-45)41-30(47)23-7-9-24(10-8-23)34(42-43-34)35(36,37)38/h4-13,20,27-28,45H,2-3,14-19H2,1H3,(H,39,48)(H,41,47)/t27-,28?/m1/s1.

What are the key properties of N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 740.76 g/mol, XLogP of 4.27, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 140500362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140500362 — identifiers, structure, computed properties (public domain)

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