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

C33H52N3O5P — CID 68534477

IUPACN,N-bis[(2,4-dimethyl-3-oxopentan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphonamidic acid
SMILESCc1cc(CP(=O)(O)N(NC(C)(C)C(=O)C(C)C)NC(C)(C)C(=O)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C33H52N3O5P/c1-20(2)27-17-25(13-14-29(27)37)18-28-23(7)15-26(16-24(28)8)19-42(40,41)36(34-32(9,10)30(38)21(3)4)35-33(11,12)31(39)22(5)6/h13-17,20-22,34-35,37H,18-19H2,1-12H3,(H,40,41)
InChIKeyBJMSZRAKYGGKFJ-UHFFFAOYSA-N
MW601.77 g/mol
LogP6.73
Rot. Bonds14

About 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

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 (PubChem CID 68534477) has the molecular formula C33H52N3O5P and a molecular weight of 601.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,N-bis[(2,4-dimethyl-3-oxopentan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphonamidic acid
PubChem CID68534477
Molecular FormulaC33H52N3O5P
Molecular Weight601.77 g/mol
Exact Mass601.36
IUPAC NameN,N-bis[(2,4-dimethyl-3-oxopentan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphonamidic acid
SMILESCc1cc(CP(=O)(O)N(NC(C)(C)C(=O)C(C)C)NC(C)(C)C(=O)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C33H52N3O5P/c1-20(2)27-17-25(13-14-29(27)37)18-28-23(7)15-26(16-24(28)8)19-42(40,41)36(34-32(9,10)30(38)21(3)4)35-33(11,12)31(39)22(5)6/h13-17,20-22,34-35,37H,18-19H2,1-12H3,(H,40,41)
InChIKeyBJMSZRAKYGGKFJ-UHFFFAOYSA-N
XLogP6.73
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid
CID 68957710
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
CID 15942413
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid
CID 68534431
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
CID 15942558
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
hydroxy-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]-bis[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanium
CID 143340191
[2-hydroxy-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]-propylphosphinic acid
CID 68954892
3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CP(=O)(O)N(NC(C)(C)C(=O)C(C)C)NC(C)(C)C(=O)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is BJMSZRAKYGGKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N3O5P/c1-20(2)27-17-25(13-14-29(27)37)18-28-23(7)15-26(16-24(28)8)19-42(40,41)36(34-32(9,10)30(38)21(3)4)35-33(11,12)31(39)22(5)6/h13-17,20-22,34-35,37H,18-19H2,1-12H3,(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 601.77 g/mol, XLogP of 6.73, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68534477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).