propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate

C33H51N2O7P — CID 11998735

About propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate

propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 11998735) has the molecular formula C33H51N2O7P and a molecular weight of 618.75 g/mol. Its IUPAC name is propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 11998735
• Molecular Formula: C33H51N2O7P
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.34
• IUPAC Name: propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)NC(C)(C)C(=O)OCCC
• InChI: InChI=1S/C33H51N2O7P/c1-11-15-40-30(37)32(7,8)34-43(39,35-33(9,10)31(38)41-16-12-2)21-42-26-17-23(5)28(24(6)18-26)20-25-13-14-29(36)27(19-25)22(3)4/h13-14,17-19,22,36H,11-12,15-16,20-21H2,1-10H3,(H2,34,35,39)
• InChIKey: MLGRFVOMEITAQQ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate (CID 11998735) is propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)NC(C)(C)C(=O)OCCC.

What is the InChIKey of propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is MLGRFVOMEITAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N2O7P/c1-11-15-40-30(37)32(7,8)34-43(39,35-33(9,10)31(38)41-16-12-2)21-42-26-17-23(5)28(24(6)18-26)20-25-13-14-29(36)27(19-25)22(3)4/h13-14,17-19,22,36H,11-12,15-16,20-21H2,1-10H3,(H2,34,35,39).

What are the key properties of propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate?

propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 618.75 g/mol, XLogP of 6.90, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-methyl-1-oxo-1-propoxypropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 11998735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).