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

C22H17F3N2O6 — CID 91126543

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(c1ccccc1)c1ccc(C[C@H](NC(=O)C(F)(F)F)C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C22H17F3N2O6/c23-22(24,25)21(32)26-16(20(31)33-27-17(28)10-11-18(27)29)12-13-6-8-15(9-7-13)19(30)14-4-2-1-3-5-14/h1-11,16,28-29H,12H2,(H,26,32)/t16-/m0/s1
InChIKeyKYTDQQSQTDZGGV-INIZCTEOSA-N
MW462.38 g/mol
LogP2.38
Rot. Bonds7

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

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 91126543) has the molecular formula C22H17F3N2O6 and a molecular weight of 462.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID91126543
Molecular FormulaC22H17F3N2O6
Molecular Weight462.38 g/mol
Exact Mass462.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESO=C(c1ccccc1)c1ccc(C[C@H](NC(=O)C(F)(F)F)C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C22H17F3N2O6/c23-22(24,25)21(32)26-16(20(31)33-27-17(28)10-11-18(27)29)12-13-6-8-15(9-7-13)19(30)14-4-2-1-3-5-14/h1-11,16,28-29H,12H2,(H,26,32)/t16-/m0/s1
InChIKeyKYTDQQSQTDZGGV-INIZCTEOSA-N
XLogP2.38
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-Dihydroxypyrrol-1-yl) 3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-naphthalen-2-ylbutanoate
CID 53780793
(2,5-Dihydroxypyrrol-1-yl) 4-[8-cyclohexyloctyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54017434
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methylsulfanyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]amino]acetate
CID 54117627
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
(2S)-2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69139077
(2,5-Dihydroxypyrrol-1-yl) 6-[[3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 90736181
(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 90945593
(2,5-Dihydroxypyrrol-1-yl) 3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90994697
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
CID 91196548
(2,5-dihydroxypyrrol-1-yl) 6-[[(2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 91480917
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-benzoylbenzoyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 91488381

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 91126543) is (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is O=C(c1ccccc1)c1ccc(C[C@H](NC(=O)C(F)(F)F)C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is KYTDQQSQTDZGGV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17F3N2O6/c23-22(24,25)21(32)26-16(20(31)33-27-17(28)10-11-18(27)29)12-13-6-8-15(9-7-13)19(30)14-4-2-1-3-5-14/h1-11,16,28-29H,12H2,(H,26,32)/t16-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 462.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 91126543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).