[5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate

C31H32F6N4O10 — CID 145069209

IUPAC[5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate
SMILESCOC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)CNC(=O)OCc1ccccc1)C(C(F)(F)F)C(F)(F)F)C(=O)COC(=O)c1ccccc1
InChIInChI=1S/C31H32F6N4O10/c1-17(26(45)40-20(13-23(44)49-2)21(42)16-50-28(47)19-11-7-4-8-12-19)39-27(46)24(25(30(32,33)34)31(35,36)37)41-22(43)14-38-29(48)51-15-18-9-5-3-6-10-18/h3-12,17,20,24-25H,13-16H2,1-2H3,(H,38,48)(H,39,46)(H,40,45)(H,41,43)
InChIKeyIJRHOHLWMLVZIU-UHFFFAOYSA-N
MW734.60 g/mol
LogP2.12
Rot. Bonds16

About [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate

[5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate (PubChem CID 145069209) has the molecular formula C31H32F6N4O10 and a molecular weight of 734.60 g/mol. Its IUPAC name is [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate.

Molecular Properties

Compound Name[5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate
PubChem CID145069209
Molecular FormulaC31H32F6N4O10
Molecular Weight734.60 g/mol
Exact Mass734.20
IUPAC Name[5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate
SMILESCOC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)CNC(=O)OCc1ccccc1)C(C(F)(F)F)C(F)(F)F)C(=O)COC(=O)c1ccccc1
InChIInChI=1S/C31H32F6N4O10/c1-17(26(45)40-20(13-23(44)49-2)21(42)16-50-28(47)19-11-7-4-8-12-19)39-27(46)24(25(30(32,33)34)31(35,36)37)41-22(43)14-38-29(48)51-15-18-9-5-3-6-10-18/h3-12,17,20,24-25H,13-16H2,1-2H3,(H,38,48)(H,39,46)(H,40,45)(H,41,43)
InChIKeyIJRHOHLWMLVZIU-UHFFFAOYSA-N
XLogP2.12
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.60
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate with MolForge

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Related Compounds

methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737
methyl 3-[2-[[2-[[2-(aminomethylamino)acetyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoylamino]-5-fluoro-4-oxopentanoate
CID 145069227
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
[(3S)-5-ethoxy-3-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10100778
benzyl N-[2-[[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 54047894
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorobenzoyl)oxypentanoic acid
CID 10394403
2-acetyloxyethyl(trimethyl)azanium;methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate
CID 11957787
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
(3S)-4-[[(2S)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoic acid
CID 101067585
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate?
The IUPAC name of [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate (CID 145069209) is [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate.
What is the SMILES notation for [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate?
The canonical SMILES for [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate is COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)CNC(=O)OCc1ccccc1)C(C(F)(F)F)C(F)(F)F)C(=O)COC(=O)c1ccccc1.
What is the InChIKey of [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate?
The InChIKey is IJRHOHLWMLVZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6N4O10/c1-17(26(45)40-20(13-23(44)49-2)21(42)16-50-28(47)19-11-7-4-8-12-19)39-27(46)24(25(30(32,33)34)31(35,36)37)41-22(43)14-38-29(48)51-15-18-9-5-3-6-10-18/h3-12,17,20,24-25H,13-16H2,1-2H3,(H,38,48)(H,39,46)(H,40,45)(H,41,43).
What are the key properties of [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate?
[5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate has a molecular weight of 734.60 g/mol, XLogP of 2.12, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2,5-dioxo-3-[2-[[4,4,4-trifluoro-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-(trifluoromethyl)butanoyl]amino]propanoylamino]pentyl] benzoate is sourced from PubChem (CID 145069209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).