methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C40H39N3O6 — CID 132525825

IUPACmethyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C40H39N3O6/c1-49-40(48)36(25-29-17-20-33(44)21-18-29)43-39(47)35(24-28-12-6-3-7-13-28)42-38(46)34(23-27-10-4-2-5-11-27)41-37(45)26-30-16-19-31-14-8-9-15-32(31)22-30/h2-22,34-36,44H,23-26H2,1H3,(H,41,45)(H,42,46)(H,43,47)/t34-,35-,36-/m1/s1
InChIKeyYACUYSYSDXMNFW-KUFDTJSHSA-N
MW657.77 g/mol
LogP4.44
Rot. Bonds14

About methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate

methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 132525825) has the molecular formula C40H39N3O6 and a molecular weight of 657.77 g/mol. Its IUPAC name is methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
PubChem CID132525825
Molecular FormulaC40H39N3O6
Molecular Weight657.77 g/mol
Exact Mass657.28
IUPAC Namemethyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C40H39N3O6/c1-49-40(48)36(25-29-17-20-33(44)21-18-29)43-39(47)35(24-28-12-6-3-7-13-28)42-38(46)34(23-27-10-4-2-5-11-27)41-37(45)26-30-16-19-31-14-8-9-15-32(31)22-30/h2-22,34-36,44H,23-26H2,1H3,(H,41,45)(H,42,46)(H,43,47)/t34-,35-,36-/m1/s1
InChIKeyYACUYSYSDXMNFW-KUFDTJSHSA-N
XLogP4.44
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.77
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
CID 138480869
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 134824914
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018457

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 132525825) is methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
The InChIKey is YACUYSYSDXMNFW-KUFDTJSHSA-N. The full InChI is InChI=1S/C40H39N3O6/c1-49-40(48)36(25-29-17-20-33(44)21-18-29)43-39(47)35(24-28-12-6-3-7-13-28)42-38(46)34(23-27-10-4-2-5-11-27)41-37(45)26-30-16-19-31-14-8-9-15-32(31)22-30/h2-22,34-36,44H,23-26H2,1H3,(H,41,45)(H,42,46)(H,43,47)/t34-,35-,36-/m1/s1.
What are the key properties of methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate?
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 657.77 g/mol, XLogP of 4.44, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 132525825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).