(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid

C28H27F3N4O5 — CID 44569134

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
SMILESCOc1ccc2[nH]cc(C(CC(=O)CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C28H27F3N4O5/c1-40-20-7-8-24-22(12-20)23(14-33-24)21(16-2-4-17(5-3-16)28(29,30)31)11-19(36)6-9-26(37)35-25(27(38)39)10-18-13-32-15-34-18/h2-5,7-8,12-15,21,25,33H,6,9-11H2,1H3,(H,32,34)(H,35,37)(H,38,39)/t21?,25-/m0/s1
InChIKeyGTYBLJBJUGGKPC-QBGQUKIHSA-N
MW556.54 g/mol
LogP4.60
Rot. Bonds12

About (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid (PubChem CID 44569134) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
PubChem CID44569134
Molecular FormulaC28H27F3N4O5
Molecular Weight556.54 g/mol
Exact Mass556.19
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
SMILESCOc1ccc2[nH]cc(C(CC(=O)CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C28H27F3N4O5/c1-40-20-7-8-24-22(12-20)23(14-33-24)21(16-2-4-17(5-3-16)28(29,30)31)11-19(36)6-9-26(37)35-25(27(38)39)10-18-13-32-15-34-18/h2-5,7-8,12-15,21,25,33H,6,9-11H2,1H3,(H,32,34)(H,35,37)(H,38,39)/t21?,25-/m0/s1
InChIKeyGTYBLJBJUGGKPC-QBGQUKIHSA-N
XLogP4.60
TPSA137.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid (CID 44569134) is (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid is COc1ccc2[nH]cc(C(CC(=O)CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid?
The InChIKey is GTYBLJBJUGGKPC-QBGQUKIHSA-N. The full InChI is InChI=1S/C28H27F3N4O5/c1-40-20-7-8-24-22(12-20)23(14-33-24)21(16-2-4-17(5-3-16)28(29,30)31)11-19(36)6-9-26(37)35-25(27(38)39)10-18-13-32-15-34-18/h2-5,7-8,12-15,21,25,33H,6,9-11H2,1H3,(H,32,34)(H,35,37)(H,38,39)/t21?,25-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid has a molecular weight of 556.54 g/mol, XLogP of 4.60, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 44569134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).