(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

C39H39N5O6 — CID 46878831

IUPAC(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CCc1ccc(-c2ccccc2)cc1)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C39H39N5O6/c45-32-18-13-28(14-19-32)21-33(37(47)44-35(39(49)50)22-27-7-3-1-4-8-27)43-38(48)34(23-31-24-40-25-41-31)42-36(46)20-15-26-11-16-30(17-12-26)29-9-5-2-6-10-29/h1-14,16-19,24-25,33-35,45H,15,20-23H2,(H,40,41)(H,42,46)(H,43,48)(H,44,47)(H,49,50)/t33-,34+,35-/m0/s1
InChIKeyPYNGJAKGSKWMDB-XFQWPLCWSA-N
MW673.77 g/mol
LogP3.98
Rot. Bonds16

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 46878831) has the molecular formula C39H39N5O6 and a molecular weight of 673.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID46878831
Molecular FormulaC39H39N5O6
Molecular Weight673.77 g/mol
Exact Mass673.29
IUPAC Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CCc1ccc(-c2ccccc2)cc1)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C39H39N5O6/c45-32-18-13-28(14-19-32)21-33(37(47)44-35(39(49)50)22-27-7-3-1-4-8-27)43-38(48)34(23-31-24-40-25-41-31)42-36(46)20-15-26-11-16-30(17-12-26)29-9-5-2-6-10-29/h1-14,16-19,24-25,33-35,45H,15,20-23H2,(H,40,41)(H,42,46)(H,43,48)(H,44,47)(H,49,50)/t33-,34+,35-/m0/s1
InChIKeyPYNGJAKGSKWMDB-XFQWPLCWSA-N
XLogP3.98
TPSA173.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19953357
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18492201
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18239898
(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(undecanoylamino)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 46879273
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22659525
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657630
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175954878
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18496002
(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 11193551
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236123
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18498884
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18296967

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (CID 46878831) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is O=C(CCc1ccc(-c2ccccc2)cc1)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is PYNGJAKGSKWMDB-XFQWPLCWSA-N. The full InChI is InChI=1S/C39H39N5O6/c45-32-18-13-28(14-19-32)21-33(37(47)44-35(39(49)50)22-27-7-3-1-4-8-27)43-38(48)34(23-31-24-40-25-41-31)42-36(46)20-15-26-11-16-30(17-12-26)29-9-5-2-6-10-29/h1-14,16-19,24-25,33-35,45H,15,20-23H2,(H,40,41)(H,42,46)(H,43,48)(H,44,47)(H,49,50)/t33-,34+,35-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 673.77 g/mol, XLogP of 3.98, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-[3-(4-phenylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 46878831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).