[(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate

C30H44N5O11P — CID 59533127

About [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate

[(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate (PubChem CID 59533127) has the molecular formula C30H44N5O11P and a molecular weight of 681.68 g/mol. Its IUPAC name is [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
• PubChem CID: 59533127
• Molecular Formula: C30H44N5O11P
• Molecular Weight: 681.68 g/mol
• Exact Mass: 681.28
• IUPAC Name: [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate
• SMILES: CCC(=O)OC[C@@H](O)COP(=O)(O)OCCNC(=O)CCOCCOCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C30H44N5O11P/c1-4-29(38)44-21-27(36)22-46-47(40,41)45-18-15-31-28(37)13-16-42-19-20-43-17-14-32-30(39)23-5-7-24(8-6-23)33-34-25-9-11-26(12-10-25)35(2)3/h5-12,27,36H,4,13-22H2,1-3H3,(H,31,37)(H,32,39)(H,40,41)/b34-33+/t27-/m1/s1
• InChIKey: FCCDMWPDNKFOAY-YJFLJSCQSA-N
• XLogP: 2.88
• TPSA: 206.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate?

The IUPAC name of [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate (CID 59533127) is [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate.

What is the SMILES notation for [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate?

The canonical SMILES for [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate is CCC(=O)OC[C@@H](O)COP(=O)(O)OCCNC(=O)CCOCCOCCNC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate?

The InChIKey is FCCDMWPDNKFOAY-YJFLJSCQSA-N. The full InChI is InChI=1S/C30H44N5O11P/c1-4-29(38)44-21-27(36)22-46-47(40,41)45-18-15-31-28(37)13-16-42-19-20-43-17-14-32-30(39)23-5-7-24(8-6-23)33-34-25-9-11-26(12-10-25)35(2)3/h5-12,27,36H,4,13-22H2,1-3H3,(H,31,37)(H,32,39)(H,40,41)/b34-33+/t27-/m1/s1.

What are the key properties of [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate?

[(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate has a molecular weight of 681.68 g/mol, XLogP of 2.88, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-[3-[2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] propanoate is sourced from PubChem (CID 59533127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).