(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate

C28H27F3N4O6 — CID 87900887

IUPAC(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate
SMILESCC(COC(=O)NCC(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1)Nc1ccccn1
InChIInChI=1S/C28H27F3N4O6/c1-18(34-23-9-5-6-14-32-23)17-40-27(39)33-16-24(36)35-22(15-25(37)41-26(38)28(29,30)31)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-14,18,22H,15-17H2,1H3,(H,32,34)(H,33,39)(H,35,36)
InChIKeyRVAORXAAHZETDK-UHFFFAOYSA-N
MW572.54 g/mol
LogP4.15
Rot. Bonds11

About (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate (PubChem CID 87900887) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate
PubChem CID87900887
Molecular FormulaC28H27F3N4O6
Molecular Weight572.54 g/mol
Exact Mass572.19
IUPAC Name(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate
SMILESCC(COC(=O)NCC(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1)Nc1ccccn1
InChIInChI=1S/C28H27F3N4O6/c1-18(34-23-9-5-6-14-32-23)17-40-27(39)33-16-24(36)35-22(15-25(37)41-26(38)28(29,30)31)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-14,18,22H,15-17H2,1H3,(H,32,34)(H,33,39)(H,35,36)
InChIKeyRVAORXAAHZETDK-UHFFFAOYSA-N
XLogP4.15
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate
CID 87900654
(2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate
CID 87664010
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 87663122
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate
CID 87664132
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate
CID 87664958
(4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid
CID 87664110
3-(4-phenylphenyl)-3-[[2-[2-[2-(pyridin-2-ylamino)propoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid
CID 91241523
(2,2,2-trifluoroacetyl) 3-[[(2S)-6-(carbamoylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoate
CID 87664103
(2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate
CID 87664672
(2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate
CID 87663480
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid
CID 69030271

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate (CID 87900887) is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate is CC(COC(=O)NCC(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1)Nc1ccccn1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate?
The InChIKey is RVAORXAAHZETDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c1-18(34-23-9-5-6-14-32-23)17-40-27(39)33-16-24(36)35-22(15-25(37)41-26(38)28(29,30)31)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-14,18,22H,15-17H2,1H3,(H,32,34)(H,33,39)(H,35,36).
What are the key properties of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate?
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 572.54 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[2-(pyridin-2-ylamino)propoxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 87900887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).