4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C29H31F3N4O7 — CID 87180319

IUPAC4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CCC(NC(=O)CN(CCc1ccccc1)C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)O
InChIInChI=1S/C27H30N4O5.C2HF3O2/c32-17-15-23(27(35)36)30-24(33)19-31(16-14-21-10-5-2-6-11-21)26(34)25-28-18-22(29-25)13-7-12-20-8-3-1-4-9-20;3-2(4,5)1(6)7/h1-6,8-11,17-18,23H,7,12-16,19H2,(H,28,29)(H,30,33)(H,35,36);(H,6,7)
InChIKeyUICLZDLGPGRHGP-UHFFFAOYSA-N
MW604.58 g/mol
LogP3.06
Rot. Bonds14

About 4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87180319) has the molecular formula C29H31F3N4O7 and a molecular weight of 604.58 g/mol. Its IUPAC name is 4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID87180319
Molecular FormulaC29H31F3N4O7
Molecular Weight604.58 g/mol
Exact Mass604.21
IUPAC Name4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CCC(NC(=O)CN(CCc1ccccc1)C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)O
InChIInChI=1S/C27H30N4O5.C2HF3O2/c32-17-15-23(27(35)36)30-24(33)19-31(16-14-21-10-5-2-6-11-21)26(34)25-28-18-22(29-25)13-7-12-20-8-3-1-4-9-20;3-2(4,5)1(6)7/h1-6,8-11,17-18,23H,7,12-16,19H2,(H,28,29)(H,30,33)(H,35,36);(H,6,7)
InChIKeyUICLZDLGPGRHGP-UHFFFAOYSA-N
XLogP3.06
TPSA169.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.58
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,2,2-trifluoroacetyl) 4-oxo-4-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoate
CID 87180320
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid
CID 120523315
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120516084
(2S)-2-[[2-[benzyl-[(2S)-2-(isoquinoline-1-carbonylamino)-3,3-dimethylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 151748967
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 120521212
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 120522235
2-benzamido-4-oxobutanoic acid
CID 19361902
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 120512417
3-phenylpropylurea;2,2,2-trifluoroacetic acid
CID 162337981
2-anilino-4-oxobutanoic acid
CID 154361840
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=CCC(NC(=O)CN(CCc1ccccc1)C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)O.
What is the InChIKey of 4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UICLZDLGPGRHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5.C2HF3O2/c32-17-15-23(27(35)36)30-24(33)19-31(16-14-21-10-5-2-6-11-21)26(34)25-28-18-22(29-25)13-7-12-20-8-3-1-4-9-20;3-2(4,5)1(6)7/h1-6,8-11,17-18,23H,7,12-16,19H2,(H,28,29)(H,30,33)(H,35,36);(H,6,7).
What are the key properties of 4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 604.58 g/mol, XLogP of 3.06, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[[2-[2-phenylethyl-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]amino]acetyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87180319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).