(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate

C26H29F3N4O7 — CID 142178036

IUPAC(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate
SMILESCCCNC(=O)NCCC(=O)NCC(=O)NC(CC(=O)OOC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H29F3N4O7/c1-2-13-30-25(38)31-14-12-21(34)32-16-22(35)33-20(15-23(36)39-40-24(37)26(27,28)29)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3,(H,32,34)(H,33,35)(H2,30,31,38)
InChIKeyJGTDDFGNKCBWGO-UHFFFAOYSA-N
MW566.53 g/mol
LogP2.68
Rot. Bonds12

About (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate (PubChem CID 142178036) has the molecular formula C26H29F3N4O7 and a molecular weight of 566.53 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate
PubChem CID142178036
Molecular FormulaC26H29F3N4O7
Molecular Weight566.53 g/mol
Exact Mass566.20
IUPAC Name(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate
SMILESCCCNC(=O)NCCC(=O)NCC(=O)NC(CC(=O)OOC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H29F3N4O7/c1-2-13-30-25(38)31-14-12-21(34)32-16-22(35)33-20(15-23(36)39-40-24(37)26(27,28)29)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3,(H,32,34)(H,33,35)(H2,30,31,38)
InChIKeyJGTDDFGNKCBWGO-UHFFFAOYSA-N
XLogP2.68
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate
CID 142177998
3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10141550
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate
CID 87900654
3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10208322
3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10188052
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate
CID 87900887
3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 157113322
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride
CID 159855902
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
(2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate
CID 87900793
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate
CID 87664132

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate (CID 142178036) is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate is CCCNC(=O)NCCC(=O)NCC(=O)NC(CC(=O)OOC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate?
The InChIKey is JGTDDFGNKCBWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O7/c1-2-13-30-25(38)31-14-12-21(34)32-16-22(35)33-20(15-23(36)39-40-24(37)26(27,28)29)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3,(H,32,34)(H,33,35)(H2,30,31,38).
What are the key properties of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate?
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate has a molecular weight of 566.53 g/mol, XLogP of 2.68, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate is sourced from PubChem (CID 142178036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).