[(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate

C36H64N4O19P2 — CID 89316067

About [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate

[(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate (PubChem CID 89316067) has the molecular formula C36H64N4O19P2 and a molecular weight of 918.86 g/mol. Its IUPAC name is [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate.

Molecular Properties

• Compound Name: [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate
• PubChem CID: 89316067
• Molecular Formula: C36H64N4O19P2
• Molecular Weight: 918.86 g/mol
• Exact Mass: 918.36
• IUPAC Name: [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate
• SMILES: C/C=C\CCCC(=O)O[C@H](C)CCOCC(COP(=O)(O)OCCNC(=O)CC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](C)O)NC(=O)CC(C)=O)NC(=O)CC(C)=O
• InChI: InChI=1S/C36H64N4O19P2/c1-6-7-8-9-10-36(48)59-29(5)12-16-54-23-31(40-35(47)20-28(4)43)25-58-61(51,52)56-18-14-38-33(45)21-32(44)37-13-17-55-60(49,50)57-24-30(22-53-15-11-26(2)41)39-34(46)19-27(3)42/h6-7,26,29-31,41H,8-25H2,1-5H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)(H,49,50)(H,51,52)/b7-6-/t26-,29-,30?,31?/m1/s1
• InChIKey: YWDNLOGQQJDPPY-IJKZGKFQSA-N
• XLogP: 0.68
• TPSA: 327.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.86
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate?

The IUPAC name of [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate (CID 89316067) is [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate.

What is the SMILES notation for [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate?

The canonical SMILES for [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate is C/C=C\CCCC(=O)O[C@H](C)CCOCC(COP(=O)(O)OCCNC(=O)CC(=O)NCCOP(=O)(O)OCC(COCC[C@@H](C)O)NC(=O)CC(C)=O)NC(=O)CC(C)=O.

What is the InChIKey of [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate?

The InChIKey is YWDNLOGQQJDPPY-IJKZGKFQSA-N. The full InChI is InChI=1S/C36H64N4O19P2/c1-6-7-8-9-10-36(48)59-29(5)12-16-54-23-31(40-35(47)20-28(4)43)25-58-61(51,52)56-18-14-38-33(45)21-32(44)37-13-17-55-60(49,50)57-24-30(22-53-15-11-26(2)41)39-34(46)19-27(3)42/h6-7,26,29-31,41H,8-25H2,1-5H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)(H,49,50)(H,51,52)/b7-6-/t26-,29-,30?,31?/m1/s1.

What are the key properties of [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate?

[(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate has a molecular weight of 918.86 g/mol, XLogP of 0.68, 37 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[3-[hydroxy-[2-[[3-[2-[hydroxy-[3-[(3R)-3-hydroxybutoxy]-2-(3-oxobutanoylamino)propoxy]phosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]phosphoryl]oxy-2-(3-oxobutanoylamino)propoxy]butan-2-yl] (Z)-hept-5-enoate is sourced from PubChem (CID 89316067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).