propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate

C37H61N4O7P — CID 11998964

About propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate

propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate (PubChem CID 11998964) has the molecular formula C37H61N4O7P and a molecular weight of 704.89 g/mol. Its IUPAC name is propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate.

Molecular Properties

• Compound Name: propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate
• PubChem CID: 11998964
• Molecular Formula: C37H61N4O7P
• Molecular Weight: 704.89 g/mol
• Exact Mass: 704.43
• IUPAC Name: propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate
• SMILES: CCCOC(=O)C(CCCCN)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)NC(CCCCN)C(=O)OCCC
• InChI: InChI=1S/C37H61N4O7P/c1-7-19-46-36(43)33(13-9-11-17-38)40-49(45,41-34(14-10-12-18-39)37(44)47-20-8-2)25-48-30-21-27(5)32(28(6)22-30)24-29-15-16-35(42)31(23-29)26(3)4/h15-16,21-23,26,33-34,42H,7-14,17-20,24-25,38-39H2,1-6H3,(H2,40,41,45)
• InChIKey: WAABBKFUYKIJSD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 175.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.89
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate?

The IUPAC name of propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate (CID 11998964) is propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate.

What is the SMILES notation for propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate?

The canonical SMILES for propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate is CCCOC(=O)C(CCCCN)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)NC(CCCCN)C(=O)OCCC.

What is the InChIKey of propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate?

The InChIKey is WAABBKFUYKIJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N4O7P/c1-7-19-46-36(43)33(13-9-11-17-38)40-49(45,41-34(14-10-12-18-39)37(44)47-20-8-2)25-48-30-21-27(5)32(28(6)22-30)24-29-15-16-35(42)31(23-29)26(3)4/h15-16,21-23,26,33-34,42H,7-14,17-20,24-25,38-39H2,1-6H3,(H2,40,41,45).

What are the key properties of propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate?

propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate has a molecular weight of 704.89 g/mol, XLogP of 6.33, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 6-amino-2-[[[(6-amino-1-oxo-1-propoxyhexan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]hexanoate is sourced from PubChem (CID 11998964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).