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

C35H55N2O7P — CID 71038672

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

propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate (PubChem CID 71038672) has the molecular formula C35H55N2O7P and a molecular weight of 646.81 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate
• PubChem CID: 71038672
• Molecular Formula: C35H55N2O7P
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.37
• IUPAC Name: propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate
• SMILES: Cc1cc(OCP(=O)(NC(C(=O)OC(C)C)C(C)C)NC(C(=O)OC(C)C)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C35H55N2O7P/c1-20(2)29-17-27(13-14-31(29)38)18-30-25(11)15-28(16-26(30)12)42-19-45(41,36-32(21(3)4)34(39)43-23(7)8)37-33(22(5)6)35(40)44-24(9)10/h13-17,20-24,32-33,38H,18-19H2,1-12H3,(H2,36,37,41)
• InChIKey: HWIMTFXMONUJEN-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	7.38
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 propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate?

The IUPAC name of propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate (CID 71038672) is propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate.

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

The canonical SMILES for propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate is Cc1cc(OCP(=O)(NC(C(=O)OC(C)C)C(C)C)NC(C(=O)OC(C)C)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.

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

The InChIKey is HWIMTFXMONUJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N2O7P/c1-20(2)29-17-27(13-14-31(29)38)18-30-25(11)15-28(16-26(30)12)42-19-45(41,36-32(21(3)4)34(39)43-23(7)8)37-33(22(5)6)35(40)44-24(9)10/h13-17,20-24,32-33,38H,18-19H2,1-12H3,(H2,36,37,41).

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

propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate has a molecular weight of 646.81 g/mol, XLogP of 7.38, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 71038672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).