benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate

C38H58N2O8 — CID 171814491

About benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate

benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate (PubChem CID 171814491) has the molecular formula C38H58N2O8 and a molecular weight of 670.89 g/mol. Its IUPAC name is benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate.

Molecular Properties

• Compound Name: benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
• PubChem CID: 171814491
• Molecular Formula: C38H58N2O8
• Molecular Weight: 670.89 g/mol
• Exact Mass: 670.42
• IUPAC Name: benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
• SMILES: CC(C)(C)OC(=O)NCCCN(CC(O)CCCCCC(=O)OCc1ccccc1)CC(O)CCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H58N2O8/c1-38(2,3)48-37(45)39-25-16-26-40(27-33(41)21-12-6-14-23-35(43)46-29-31-17-8-4-9-18-31)28-34(42)22-13-7-15-24-36(44)47-30-32-19-10-5-11-20-32/h4-5,8-11,17-20,33-34,41-42H,6-7,12-16,21-30H2,1-3H3,(H,39,45)
• InChIKey: AQWSKIGWWZYAKB-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.89
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate?

The IUPAC name of benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate (CID 171814491) is benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate.

What is the SMILES notation for benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate?

The canonical SMILES for benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate is CC(C)(C)OC(=O)NCCCN(CC(O)CCCCCC(=O)OCc1ccccc1)CC(O)CCCCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate?

The InChIKey is AQWSKIGWWZYAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N2O8/c1-38(2,3)48-37(45)39-25-16-26-40(27-33(41)21-12-6-14-23-35(43)46-29-31-17-8-4-9-18-31)28-34(42)22-13-7-15-24-36(44)47-30-32-19-10-5-11-20-32/h4-5,8-11,17-20,33-34,41-42H,6-7,12-16,21-30H2,1-3H3,(H,39,45).

What are the key properties of benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate?

benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate has a molecular weight of 670.89 g/mol, XLogP of 6.31, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate is sourced from PubChem (CID 171814491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).