(2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol

C33H36N2O3 — CID 170149009

IUPAC(2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol
SMILESC=C(O)[C@@H](CO)NCc1cc(C)c(NCc2cccc(-c3ccccc3)c2C)cc1OCc1ccccc1
InChIInChI=1S/C33H36N2O3/c1-23-17-29(20-35-32(21-36)25(3)37)33(38-22-26-11-6-4-7-12-26)18-31(23)34-19-28-15-10-16-30(24(28)2)27-13-8-5-9-14-27/h4-18,32,34-37H,3,19-22H2,1-2H3/t32-/m1/s1
InChIKeyCWUPTJUNLFQBDA-JGCGQSQUSA-N
MW508.66 g/mol
LogP6.68
Rot. Bonds12

About (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol

(2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol (PubChem CID 170149009) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol.

Molecular Properties

Compound Name(2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol
PubChem CID170149009
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name(2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol
SMILESC=C(O)[C@@H](CO)NCc1cc(C)c(NCc2cccc(-c3ccccc3)c2C)cc1OCc1ccccc1
InChIInChI=1S/C33H36N2O3/c1-23-17-29(20-35-32(21-36)25(3)37)33(38-22-26-11-6-4-7-12-26)18-31(23)34-19-28-15-10-16-30(24(28)2)27-13-8-5-9-14-27/h4-18,32,34-37H,3,19-22H2,1-2H3/t32-/m1/s1
InChIKeyCWUPTJUNLFQBDA-JGCGQSQUSA-N
XLogP6.68
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid
CID 169075422
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile
CID 167572400
(2R)-3-hydroxy-2-[[4-methoxy-6-[(2-methyl-3-phenylphenyl)methylamino]-3-pyridinyl]methylamino]propanoic acid
CID 162645242
(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 118434702
3,5-dimethyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxybenzaldehyde
CID 169075424
(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 178074757
2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434828
4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid
CID 126124769
(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156787051
2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 146299935
(2-methyl-3-phenylmethoxyphenyl)methanol
CID 58087471
2,5-dimethyl-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126128637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol?
The IUPAC name of (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol (CID 170149009) is (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol.
What is the SMILES notation for (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol?
The canonical SMILES for (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol is C=C(O)[C@@H](CO)NCc1cc(C)c(NCc2cccc(-c3ccccc3)c2C)cc1OCc1ccccc1.
What is the InChIKey of (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol?
The InChIKey is CWUPTJUNLFQBDA-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-23-17-29(20-35-32(21-36)25(3)37)33(38-22-26-11-6-4-7-12-26)18-31(23)34-19-28-15-10-16-30(24(28)2)27-13-8-5-9-14-27/h4-18,32,34-37H,3,19-22H2,1-2H3/t32-/m1/s1.
What are the key properties of (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol?
(2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol has a molecular weight of 508.66 g/mol, XLogP of 6.68, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]-2-phenylmethoxyphenyl]methylamino]but-3-ene-1,3-diol is sourced from PubChem (CID 170149009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).