(2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate

C29H29F3N4O6 — CID 87180320

IUPAC(2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate
SMILESO=C(CCC(=O)OC(=O)C(F)(F)F)NC(=O)CN(CCc1ccccc1)C(=O)c1ncc(CCCc2ccccc2)[nH]1
InChIInChI=1S/C29H29F3N4O6/c30-29(31,32)28(41)42-25(39)15-14-23(37)35-24(38)19-36(17-16-21-10-5-2-6-11-21)27(40)26-33-18-22(34-26)13-7-12-20-8-3-1-4-9-20/h1-6,8-11,18H,7,12-17,19H2,(H,33,34)(H,35,37,38)
InChIKeySXHJDBPHVSCZRN-UHFFFAOYSA-N
MW586.57 g/mol
LogP3.33
Rot. Bonds13

About (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate

(2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate (PubChem CID 87180320) has the molecular formula C29H29F3N4O6 and a molecular weight of 586.57 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate
PubChem CID87180320
Molecular FormulaC29H29F3N4O6
Molecular Weight586.57 g/mol
Exact Mass586.20
IUPAC Name(2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate
SMILESO=C(CCC(=O)OC(=O)C(F)(F)F)NC(=O)CN(CCc1ccccc1)C(=O)c1ncc(CCCc2ccccc2)[nH]1
InChIInChI=1S/C29H29F3N4O6/c30-29(31,32)28(41)42-25(39)15-14-23(37)35-24(38)19-36(17-16-21-10-5-2-6-11-21)27(40)26-33-18-22(34-26)13-7-12-20-8-3-1-4-9-20/h1-6,8-11,18H,7,12-17,19H2,(H,33,34)(H,35,37,38)
InChIKeySXHJDBPHVSCZRN-UHFFFAOYSA-N
XLogP3.33
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 87180319
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
[2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetyl] 2,2,2-trifluoroacetate
CID 87991956
2-[4-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696902
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanoate
CID 87180272
2-[5-(3-phenylpropyl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid
CID 123810509
(2,2,2-trifluoroacetyl) 3-[4-[4-(3-phenylpropoxy)phenyl]piperidin-1-yl]propanoate
CID 87179774
2-[acetyl(3-phenylpropyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113165897
4-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120512997
(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87180294
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 120521212

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate (CID 87180320) is (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate is O=C(CCC(=O)OC(=O)C(F)(F)F)NC(=O)CN(CCc1ccccc1)C(=O)c1ncc(CCCc2ccccc2)[nH]1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate?
The InChIKey is SXHJDBPHVSCZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O6/c30-29(31,32)28(41)42-25(39)15-14-23(37)35-24(38)19-36(17-16-21-10-5-2-6-11-21)27(40)26-33-18-22(34-26)13-7-12-20-8-3-1-4-9-20/h1-6,8-11,18H,7,12-17,19H2,(H,33,34)(H,35,37,38).
What are the key properties of (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate?
(2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate has a molecular weight of 586.57 g/mol, XLogP of 3.33, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 87180320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).