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

C38H42F3N7O8S — CID 91595147

IUPACN-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCOCCOCCCNC(=O)[C@@H](CC(=O)n1c(O)c(Cc2ccc(OCCN(C)c3ccccn3)cc2)sc1=O)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C38H42F3N7O8S/c1-3-54-21-22-55-19-6-17-43-34(51)29(44-33(50)26-10-12-27(13-11-26)37(45-46-37)38(39,40)41)24-32(49)48-35(52)30(57-36(48)53)23-25-8-14-28(15-9-25)56-20-18-47(2)31-7-4-5-16-42-31/h4-5,7-16,29,52H,3,6,17-24H2,1-2H3,(H,43,51)(H,44,50)/t29-/m1/s1
InChIKeyZSCJTIMPRMCOHN-GDLZYMKVSA-N
MW813.86 g/mol
LogP4.69
Rot. Bonds21

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

N-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 91595147) has the molecular formula C38H42F3N7O8S and a molecular weight of 813.86 g/mol. Its IUPAC name is N-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID91595147
Molecular FormulaC38H42F3N7O8S
Molecular Weight813.86 g/mol
Exact Mass813.28
IUPAC NameN-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCCOCCOCCCNC(=O)[C@@H](CC(=O)n1c(O)c(Cc2ccc(OCCN(C)c3ccccn3)cc2)sc1=O)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C38H42F3N7O8S/c1-3-54-21-22-55-19-6-17-43-34(51)29(44-33(50)26-10-12-27(13-11-26)37(45-46-37)38(39,40)41)24-32(49)48-35(52)30(57-36(48)53)23-25-8-14-28(15-9-25)56-20-18-47(2)31-7-4-5-16-42-31/h4-5,7-16,29,52H,3,6,17-24H2,1-2H3,(H,43,51)(H,44,50)/t29-/m1/s1
InChIKeyZSCJTIMPRMCOHN-GDLZYMKVSA-N
XLogP4.69
TPSA186.04 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.86
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-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-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-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-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 91595147) is N-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-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-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-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-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CCOCCOCCCNC(=O)[C@@H](CC(=O)n1c(O)c(Cc2ccc(OCCN(C)c3ccccn3)cc2)sc1=O)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of N-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is ZSCJTIMPRMCOHN-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H42F3N7O8S/c1-3-54-21-22-55-19-6-17-43-34(51)29(44-33(50)26-10-12-27(13-11-26)37(45-46-37)38(39,40)41)24-32(49)48-35(52)30(57-36(48)53)23-25-8-14-28(15-9-25)56-20-18-47(2)31-7-4-5-16-42-31/h4-5,7-16,29,52H,3,6,17-24H2,1-2H3,(H,43,51)(H,44,50)/t29-/m1/s1.
What are the key properties of N-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 813.86 g/mol, XLogP of 4.69, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3-(2-ethoxyethoxy)propylamino]-4-[4-hydroxy-5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-2-oxo-1,3-thiazol-3-yl]-1,4-dioxobutan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 91595147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).