2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide

C27H32N2O4S — CID 163913441

IUPAC2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NCC(O)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C27H32N2O4S/c1-18(28-17-25(32)22-13-23(30)15-24(31)14-22)10-19-6-5-7-20(11-19)12-27(33)29-16-21-8-3-4-9-26(21)34-2/h3-9,11,13-15,18,25,28,30-32H,10,12,16-17H2,1-2H3,(H,29,33)/t18-,25?/m1/s1
InChIKeyQUEGDZJKBQWZLZ-YDONVPIESA-N
MW480.63 g/mol
LogP3.93
Rot. Bonds11

About 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide

2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide (PubChem CID 163913441) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
PubChem CID163913441
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NCC(O)c2cc(O)cc(O)c2)c1
InChIInChI=1S/C27H32N2O4S/c1-18(28-17-25(32)22-13-23(30)15-24(31)14-22)10-19-6-5-7-20(11-19)12-27(33)29-16-21-8-3-4-9-26(21)34-2/h3-9,11,13-15,18,25,28,30-32H,10,12,16-17H2,1-2H3,(H,29,33)/t18-,25?/m1/s1
InChIKeyQUEGDZJKBQWZLZ-YDONVPIESA-N
XLogP3.93
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68836829
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-N-(2-naphthalen-1-ylethyl)benzamide
CID 68836499
N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
CID 68837489
5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
CID 123133226
5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 16736096
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-benzylacetamide
CID 69219282
N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
CID 68878481
5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol
CID 162551626
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11444009
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-hydroxyphenyl)methyl]acetamide
CID 68976805
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 11247911
but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 67538447

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide (CID 163913441) is 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide is CSc1ccccc1CNC(=O)Cc1cccc(C[C@@H](C)NCC(O)c2cc(O)cc(O)c2)c1.
What is the InChIKey of 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is QUEGDZJKBQWZLZ-YDONVPIESA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-18(28-17-25(32)22-13-23(30)15-24(31)14-22)10-19-6-5-7-20(11-19)12-27(33)29-16-21-8-3-4-9-26(21)34-2/h3-9,11,13-15,18,25,28,30-32H,10,12,16-17H2,1-2H3,(H,29,33)/t18-,25?/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide?
2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 480.63 g/mol, XLogP of 3.93, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 163913441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).