[4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

C48H93N2O17P3 — CID 162158721

About [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid

[4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (PubChem CID 162158721) has the molecular formula C48H93N2O17P3 and a molecular weight of 1063.19 g/mol. Its IUPAC name is [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• PubChem CID: 162158721
• Molecular Formula: C48H93N2O17P3
• Molecular Weight: 1063.19 g/mol
• Exact Mass: 1062.57
• IUPAC Name: [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C/C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H93N2O17P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-35-46(53)64-41-43(67-47(54)36-31-26-24-22-20-18-16-14-12-10-8-6-4-2)42-66-70(62,63)65-40-39-50-45(52)34-29-27-28-33-44(51)49-38-32-37-48(55,68(56,57)58)69(59,60)61/h28,33,43,55H,3-27,29-32,34-42H2,1-2H3,(H,49,51)(H,50,52)(H,62,63)(H2,56,57,58)(H2,59,60,61)/b33-28+/t43-/m1/s1
• InChIKey: KIIAGQMXNDCFFX-NIECASHASA-N
• XLogP: 10.28
• TPSA: 301.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 49
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1063.19
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The IUPAC name of [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid (CID 162158721) is [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid.

What is the SMILES notation for [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The canonical SMILES for [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C/C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

The InChIKey is KIIAGQMXNDCFFX-NIECASHASA-N. The full InChI is InChI=1S/C48H93N2O17P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-35-46(53)64-41-43(67-47(54)36-31-26-24-22-20-18-16-14-12-10-8-6-4-2)42-66-70(62,63)65-40-39-50-45(52)34-29-27-28-33-44(51)49-38-32-37-48(55,68(56,57)58)69(59,60)61/h28,33,43,55H,3-27,29-32,34-42H2,1-2H3,(H,49,51)(H,50,52)(H,62,63)(H2,56,57,58)(H2,59,60,61)/b33-28+/t43-/m1/s1.

What are the key properties of [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid?

[4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid has a molecular weight of 1063.19 g/mol, XLogP of 10.28, 49 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(E)-7-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-7-oxohept-2-enoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 162158721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).