3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid

C64H105N2O16P — CID 174174094

About 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid

3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid (PubChem CID 174174094) has the molecular formula C64H105N2O16P and a molecular weight of 1189.52 g/mol. Its IUPAC name is 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid.

Molecular Properties

• Compound Name: 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid
• PubChem CID: 174174094
• Molecular Formula: C64H105N2O16P
• Molecular Weight: 1189.52 g/mol
• Exact Mass: 1188.72
• IUPAC Name: 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid
• SMILES: CCCCCCCCCCCCC(CC(COP(=O)(O)OCC(COC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C)OC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(CCCCCCCCCCCC)C(=O)O)C(=O)O
• InChI: InChI=1S/C64H105N2O16P/c1-9-11-13-15-17-19-21-23-25-33-39-53(59(69)70)45-54(56(60(71)72)40-34-26-24-22-20-18-16-14-12-10-2)48-78-83(75,76)79-50-55(80-58(68)42-44-66(62(74)82-64(6,7)8)47-52-37-31-28-32-38-52)49-77-57(67)41-43-65(61(73)81-63(3,4)5)46-51-35-29-27-30-36-51/h27-32,35-38,53-56H,9-26,33-34,39-50H2,1-8H3,(H,69,70)(H,71,72)(H,75,76)
• InChIKey: ROMRWXSFXDRXQT-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 242.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.52
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid?

The IUPAC name of 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid (CID 174174094) is 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid.

What is the SMILES notation for 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid?

The canonical SMILES for 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid is CCCCCCCCCCCCC(CC(COP(=O)(O)OCC(COC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C)OC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(CCCCCCCCCCCC)C(=O)O)C(=O)O.

What is the InChIKey of 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid?

The InChIKey is ROMRWXSFXDRXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H105N2O16P/c1-9-11-13-15-17-19-21-23-25-33-39-53(59(69)70)45-54(56(60(71)72)40-34-26-24-22-20-18-16-14-12-10-2)48-78-83(75,76)79-50-55(80-58(68)42-44-66(62(74)82-64(6,7)8)47-52-37-31-28-32-38-52)49-77-57(67)41-43-65(61(73)81-63(3,4)5)46-51-35-29-27-30-36-51/h27-32,35-38,53-56H,9-26,33-34,39-50H2,1-8H3,(H,69,70)(H,71,72)(H,75,76).

What are the key properties of 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid?

3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid has a molecular weight of 1189.52 g/mol, XLogP of 15.26, 46 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid is sourced from PubChem (CID 174174094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).