6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid

C43H64N2O7 — CID 121333096

About 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid

6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid (PubChem CID 121333096) has the molecular formula C43H64N2O7 and a molecular weight of 720.99 g/mol. Its IUPAC name is 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
• PubChem CID: 121333096
• Molecular Formula: C43H64N2O7
• Molecular Weight: 720.99 g/mol
• Exact Mass: 720.47
• IUPAC Name: 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C43H64N2O7/c1-43(2,3)52-40(47)30-17-15-13-11-9-7-5-4-6-8-10-12-14-16-29-39(46)45-38(41(48)49)28-22-23-31-44-42(50)51-32-37-35-26-20-18-24-33(35)34-25-19-21-27-36(34)37/h18-21,24-27,37-38H,4-17,22-23,28-32H2,1-3H3,(H,44,50)(H,45,46)(H,48,49)
• InChIKey: MAGLLMRZSPLGBI-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.99
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid?

The IUPAC name of 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid (CID 121333096) is 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid?

The canonical SMILES for 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid?

The InChIKey is MAGLLMRZSPLGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N2O7/c1-43(2,3)52-40(47)30-17-15-13-11-9-7-5-4-6-8-10-12-14-16-29-39(46)45-38(41(48)49)28-22-23-31-44-42(50)51-32-37-35-26-20-18-24-33(35)34-25-19-21-27-36(34)37/h18-21,24-27,37-38H,4-17,22-23,28-32H2,1-3H3,(H,44,50)(H,45,46)(H,48,49).

What are the key properties of 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid?

6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid has a molecular weight of 720.99 g/mol, XLogP of 9.85, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid is sourced from PubChem (CID 121333096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).