(4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

C42H39F3N4O8 — CID 44528744

IUPAC(4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H38N4O6.C2HF3O2/c45-34-16-6-27(7-17-34)24-37(38(47)41-33-22-23-44(26-33)25-28-8-18-35(46)19-9-28)43-40(49)42-32-14-10-31(11-15-32)39(48)50-36-20-12-30(13-21-36)29-4-2-1-3-5-29;3-2(4,5)1(6)7/h1-21,33,37,45-46H,22-26H2,(H,41,47)(H2,42,43,49);(H,6,7)/t33?,37-;/m0./s1
InChIKeyIZNJYNQXVLHNDA-NGOBEVELSA-N
MW784.79 g/mol
LogP6.74
Rot. Bonds11

About (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid

(4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44528744) has the molecular formula C42H39F3N4O8 and a molecular weight of 784.79 g/mol. Its IUPAC name is (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
PubChem CID44528744
Molecular FormulaC42H39F3N4O8
Molecular Weight784.79 g/mol
Exact Mass784.27
IUPAC Name(4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H38N4O6.C2HF3O2/c45-34-16-6-27(7-17-34)24-37(38(47)41-33-22-23-44(26-33)25-28-8-18-35(46)19-9-28)43-40(49)42-32-14-10-31(11-15-32)39(48)50-36-20-12-30(13-21-36)29-4-2-1-3-5-29;3-2(4,5)1(6)7/h1-21,33,37,45-46H,22-26H2,(H,41,47)(H2,42,43,49);(H,6,7)/t33?,37-;/m0./s1
InChIKeyIZNJYNQXVLHNDA-NGOBEVELSA-N
XLogP6.74
TPSA177.53 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.79
LogP ≤ 56.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid (CID 44528744) is (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is IZNJYNQXVLHNDA-NGOBEVELSA-N. The full InChI is InChI=1S/C40H38N4O6.C2HF3O2/c45-34-16-6-27(7-17-34)24-37(38(47)41-33-22-23-44(26-33)25-28-8-18-35(46)19-9-28)43-40(49)42-32-14-10-31(11-15-32)39(48)50-36-20-12-30(13-21-36)29-4-2-1-3-5-29;3-2(4,5)1(6)7/h1-21,33,37,45-46H,22-26H2,(H,41,47)(H2,42,43,49);(H,6,7)/t33?,37-;/m0./s1.
What are the key properties of (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid?
(4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 784.79 g/mol, XLogP of 6.74, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).