(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate

C28H28F3N3O7 — CID 91480917

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
SMILESO=C(CCCCCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C28H28F3N3O7/c29-28(30,31)27(40)33-21(17-18-10-12-20(13-11-18)25(38)19-7-3-1-4-8-19)26(39)32-16-6-2-5-9-24(37)41-34-22(35)14-15-23(34)36/h1,3-4,7-8,10-15,21,35-36H,2,5-6,9,16-17H2,(H,32,39)(H,33,40)/t21-/m0/s1
InChIKeyBMGCGWMOPZAGTJ-NRFANRHFSA-N
MW575.54 g/mol
LogP3.05
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate (PubChem CID 91480917) has the molecular formula C28H28F3N3O7 and a molecular weight of 575.54 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
PubChem CID91480917
Molecular FormulaC28H28F3N3O7
Molecular Weight575.54 g/mol
Exact Mass575.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
SMILESO=C(CCCCCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C28H28F3N3O7/c29-28(30,31)27(40)33-21(17-18-10-12-20(13-11-18)25(38)19-7-3-1-4-8-19)26(39)32-16-6-2-5-9-24(37)41-34-22(35)14-15-23(34)36/h1,3-4,7-8,10-15,21,35-36H,2,5-6,9,16-17H2,(H,32,39)(H,33,40)/t21-/m0/s1
InChIKeyBMGCGWMOPZAGTJ-NRFANRHFSA-N
XLogP3.05
TPSA146.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate (CID 91480917) is (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate is O=C(CCCCCNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)C(F)(F)F)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate?
The InChIKey is BMGCGWMOPZAGTJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28F3N3O7/c29-28(30,31)27(40)33-21(17-18-10-12-20(13-11-18)25(38)19-7-3-1-4-8-19)26(39)32-16-6-2-5-9-24(37)41-34-22(35)14-15-23(34)36/h1,3-4,7-8,10-15,21,35-36H,2,5-6,9,16-17H2,(H,32,39)(H,33,40)/t21-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate has a molecular weight of 575.54 g/mol, XLogP of 3.05, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate is sourced from PubChem (CID 91480917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).