[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate

C52H100N2O9 — CID 59440024

About [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate

[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate (PubChem CID 59440024) has the molecular formula C52H100N2O9 and a molecular weight of 897.38 g/mol. Its IUPAC name is [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate.

Molecular Properties

• Compound Name: [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate
• PubChem CID: 59440024
• Molecular Formula: C52H100N2O9
• Molecular Weight: 897.38 g/mol
• Exact Mass: 896.74
• IUPAC Name: [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCC(O)CN(CCCCC(N)C(=O)OC(C)(C)C)CC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C52H100N2O9/c1-7-10-13-16-19-22-25-28-31-37-48(56)60-43-45(55)41-54(40-35-34-36-47(53)51(59)63-52(4,5)6)42-46(62-50(58)39-33-30-27-24-21-18-15-12-9-3)44-61-49(57)38-32-29-26-23-20-17-14-11-8-2/h45-47,55H,7-44,53H2,1-6H3
• InChIKey: IVHSEGBUIKUJKV-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 154.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.38
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate?

The IUPAC name of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate (CID 59440024) is [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate.

What is the SMILES notation for [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate?

The canonical SMILES for [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(O)CN(CCCCC(N)C(=O)OC(C)(C)C)CC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate?

The InChIKey is IVHSEGBUIKUJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2O9/c1-7-10-13-16-19-22-25-28-31-37-48(56)60-43-45(55)41-54(40-35-34-36-47(53)51(59)63-52(4,5)6)42-46(62-50(58)39-33-30-27-24-21-18-15-12-9-3)44-61-49(57)38-32-29-26-23-20-17-14-11-8-2/h45-47,55H,7-44,53H2,1-6H3.

What are the key properties of [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate?

[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate has a molecular weight of 897.38 g/mol, XLogP of 12.25, 45 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate is sourced from PubChem (CID 59440024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).