[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid

C33H52N3O5P — CID 68957710

IUPAC[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid
SMILESCc1cc(CP(=O)(O)N(N(C(=O)C(C)C)C(C)C)N(C(=O)C(C)C)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C33H52N3O5P/c1-20(2)29-17-27(13-14-31(29)37)18-30-25(11)15-28(16-26(30)12)19-42(40,41)36(34(23(7)8)32(38)21(3)4)35(24(9)10)33(39)22(5)6/h13-17,20-24,37H,18-19H2,1-12H3,(H,40,41)
InChIKeyGJMBEIVOPBIOAB-UHFFFAOYSA-N
MW601.77 g/mol
LogP7.33
Rot. Bonds12

About [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid

[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid (PubChem CID 68957710) has the molecular formula C33H52N3O5P and a molecular weight of 601.77 g/mol. Its IUPAC name is [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid.

Molecular Properties

Compound Name[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid
PubChem CID68957710
Molecular FormulaC33H52N3O5P
Molecular Weight601.77 g/mol
Exact Mass601.36
IUPAC Name[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid
SMILESCc1cc(CP(=O)(O)N(N(C(=O)C(C)C)C(C)C)N(C(=O)C(C)C)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C33H52N3O5P/c1-20(2)29-17-27(13-14-31(29)37)18-30-25(11)15-28(16-26(30)12)19-42(40,41)36(34(23(7)8)32(38)21(3)4)35(24(9)10)33(39)22(5)6/h13-17,20-24,37H,18-19H2,1-12H3,(H,40,41)
InChIKeyGJMBEIVOPBIOAB-UHFFFAOYSA-N
XLogP7.33
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(2,4-dimethyl-3-oxopentan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphonamidic acid
CID 68534477
fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
CID 15941716
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
CID 15942558
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
CID 15942413
2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid
CID 68534431
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
[2-hydroxy-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]-propylphosphinic acid
CID 68954892
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid?
The IUPAC name of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid (CID 68957710) is [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid.
What is the SMILES notation for [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid?
The canonical SMILES for [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid is Cc1cc(CP(=O)(O)N(N(C(=O)C(C)C)C(C)C)N(C(=O)C(C)C)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid?
The InChIKey is GJMBEIVOPBIOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N3O5P/c1-20(2)29-17-27(13-14-31(29)37)18-30-25(11)15-28(16-26(30)12)19-42(40,41)36(34(23(7)8)32(38)21(3)4)35(24(9)10)33(39)22(5)6/h13-17,20-24,37H,18-19H2,1-12H3,(H,40,41).
What are the key properties of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid?
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid has a molecular weight of 601.77 g/mol, XLogP of 7.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid is sourced from PubChem (CID 68957710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).