N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide

C51H64N2O7 — CID 160961052

IUPACN-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide
SMILESCC(O)COC[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1.Cc1ccc(COC(C)COC[C@H](Cc2ccc(C)cc2)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C30H37NO3.C21H27NO4/c1-23-9-13-27(14-10-23)19-29(31-30(32)18-17-26-7-5-4-6-8-26)22-33-20-25(3)34-21-28-15-11-24(2)12-16-28;1-16(23)14-26-15-19(13-18-7-10-20(24)11-8-18)22-21(25)12-9-17-5-3-2-4-6-17/h4-16,25,29H,17-22H2,1-3H3,(H,31,32);2-8,10-11,16,19,23-24H,9,12-15H2,1H3,(H,22,25)/t25?,29-;16?,19-/m00/s1
InChIKeySWZZJLAOHRXFTD-UFPKCURZSA-N
MW817.08 g/mol
LogP8.04
Rot. Bonds23

About N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide

N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide (PubChem CID 160961052) has the molecular formula C51H64N2O7 and a molecular weight of 817.08 g/mol. Its IUPAC name is N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide
PubChem CID160961052
Molecular FormulaC51H64N2O7
Molecular Weight817.08 g/mol
Exact Mass816.47
IUPAC NameN-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide
SMILESCC(O)COC[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1.Cc1ccc(COC(C)COC[C@H](Cc2ccc(C)cc2)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C30H37NO3.C21H27NO4/c1-23-9-13-27(14-10-23)19-29(31-30(32)18-17-26-7-5-4-6-8-26)22-33-20-25(3)34-21-28-15-11-24(2)12-16-28;1-16(23)14-26-15-19(13-18-7-10-20(24)11-8-18)22-21(25)12-9-17-5-3-2-4-6-17/h4-16,25,29H,17-22H2,1-3H3,(H,31,32);2-8,10-11,16,19,23-24H,9,12-15H2,1H3,(H,22,25)/t25?,29-;16?,19-/m00/s1
InChIKeySWZZJLAOHRXFTD-UFPKCURZSA-N
XLogP8.04
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.08
LogP ≤ 58.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-(4-hydroxyphenyl)-3-[(2S)-2-[(2S)-2-hydroxypropoxy]propoxy]propan-2-yl]-3-phenylpropanamide;N-[(2R)-1-(4-hydroxyphenyl)-3-[(2S)-2-[(2R)-2-hydroxypropoxy]propoxy]propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-hydroxyphenyl)-3-[(2R)-2-(2-hydroxypropoxy)propoxy]propan-2-yl]-3-phenylpropanamide
CID 158849151
3-(4-hydroxyphenyl)-N-[(2S)-1-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]-3-phenylpropan-2-yl]propanamide
CID 11468182
N-[1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;sulfane
CID 158309223
N-[1-(2-hydroxyethoxy)-3-(4-methylphenyl)propan-2-yl]-3-phenylpropanamide;N-[1-(2-hydroxypropoxy)-3-(4-methylphenyl)propan-2-yl]-3-phenylpropanamide;N-[1-[2-(2-hydroxypropoxy)propoxy]-3-(4-methylphenyl)propan-2-yl]-3-phenylpropanamide;methane
CID 161008606
3-(4-hydroxyphenyl)-N-[1-(2-methylpropoxy)-3-phenylpropan-2-yl]propanamide
CID 58668673
N-[(2R)-1-(4-hydroxyphenyl)-3-(1-hydroxypropan-2-yloxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-hydroxyphenyl)-3-(1-hydroxypropan-2-yloxy)propan-2-yl]-3-phenylpropanamide;N-[(2R)-1-(4-hydroxyphenyl)-3-[(2S)-1-hydroxypropan-2-yl]oxypropan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-hydroxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]oxypropan-2-yl]-3-phenylpropanamide
CID 159049169
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
3-(4-methylphenyl)-N-[(1R)-1-phenylpropyl]propanamide
CID 92675135
3-(4-methylphenyl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 28578275
(2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide
CID 10048115

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide (CID 160961052) is N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide is CC(O)COC[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccccc1.Cc1ccc(COC(C)COC[C@H](Cc2ccc(C)cc2)NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide?
The InChIKey is SWZZJLAOHRXFTD-UFPKCURZSA-N. The full InChI is InChI=1S/C30H37NO3.C21H27NO4/c1-23-9-13-27(14-10-23)19-29(31-30(32)18-17-26-7-5-4-6-8-26)22-33-20-25(3)34-21-28-15-11-24(2)12-16-28;1-16(23)14-26-15-19(13-18-7-10-20(24)11-8-18)22-21(25)12-9-17-5-3-2-4-6-17/h4-16,25,29H,17-22H2,1-3H3,(H,31,32);2-8,10-11,16,19,23-24H,9,12-15H2,1H3,(H,22,25)/t25?,29-;16?,19-/m00/s1.
What are the key properties of N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide?
N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide has a molecular weight of 817.08 g/mol, XLogP of 8.04, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-hydroxyphenyl)-3-(2-hydroxypropoxy)propan-2-yl]-3-phenylpropanamide;N-[(2S)-1-(4-methylphenyl)-3-[2-[(4-methylphenyl)methoxy]propoxy]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 160961052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).