[3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium

C42H38N2O4P+ — CID 10897940

IUPAC[3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium
SMILESO=C(NCc1cc(CNC(=O)[C@@H](O)c2ccccc2)cc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C42H37N2O4P/c45-39(33-16-6-1-7-17-33)41(47)43-29-31-26-32(30-44-42(48)40(46)34-18-8-2-9-19-34)28-38(27-31)49(35-20-10-3-11-21-35,36-22-12-4-13-23-36)37-24-14-5-15-25-37/h1-28,39-40,45-46H,29-30H2,(H-,43,44,47,48)/p+1/t39-,40-/m0/s1
InChIKeyJAOPJGDJKUDNPQ-ZAQUEYBZSA-O
MW665.75 g/mol
LogP5.01
Rot. Bonds12

About [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium

[3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium (PubChem CID 10897940) has the molecular formula C42H38N2O4P+ and a molecular weight of 665.75 g/mol. Its IUPAC name is [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium
PubChem CID10897940
Molecular FormulaC42H38N2O4P+
Molecular Weight665.75 g/mol
Exact Mass665.26
IUPAC Name[3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium
SMILESO=C(NCc1cc(CNC(=O)[C@@H](O)c2ccccc2)cc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C42H37N2O4P/c45-39(33-16-6-1-7-17-33)41(47)43-29-31-26-32(30-44-42(48)40(46)34-18-8-2-9-19-34)28-38(27-31)49(35-20-10-3-11-21-35,36-22-12-4-13-23-36)37-24-14-5-15-25-37/h1-28,39-40,45-46H,29-30H2,(H-,43,44,47,48)/p+1/t39-,40-/m0/s1
InChIKeyJAOPJGDJKUDNPQ-ZAQUEYBZSA-O
XLogP5.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 82130126
N-[[4-(dimethylamino)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879983
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879994
(2S,3R)-N-benzyl-2,3-dihydroxy-3-phenylpropanamide
CID 71048663
(2S)-2-hydroxy-2-phenyl-N-(2-phenylethyl)acetamide
CID 26793852
(2R)-2-hydroxy-N-[(2S)-2-hydroxy-2-phenylethyl]-2-phenylacetamide
CID 102071059
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 111538780
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126
(2S)-2-hydroxy-3-[(2-hydroxy-2-phenylacetyl)amino]propanoic acid
CID 107833828
sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide
CID 157480609

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium?
The IUPAC name of [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium (CID 10897940) is [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium.
What is the SMILES notation for [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium?
The canonical SMILES for [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium is O=C(NCc1cc(CNC(=O)[C@@H](O)c2ccccc2)cc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1)[C@@H](O)c1ccccc1.
What is the InChIKey of [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium?
The InChIKey is JAOPJGDJKUDNPQ-ZAQUEYBZSA-O. The full InChI is InChI=1S/C42H37N2O4P/c45-39(33-16-6-1-7-17-33)41(47)43-29-31-26-32(30-44-42(48)40(46)34-18-8-2-9-19-34)28-38(27-31)49(35-20-10-3-11-21-35,36-22-12-4-13-23-36)37-24-14-5-15-25-37/h1-28,39-40,45-46H,29-30H2,(H-,43,44,47,48)/p+1/t39-,40-/m0/s1.
What are the key properties of [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium?
[3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium has a molecular weight of 665.75 g/mol, XLogP of 5.01, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[[(2S)-2-hydroxy-2-phenylacetyl]amino]methyl]phenyl]-triphenylphosphanium is sourced from PubChem (CID 10897940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).