dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C52H86N3O6- — CID 131729184

About dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 131729184) has the molecular formula C52H86N3O6- and a molecular weight of 849.27 g/mol. Its IUPAC name is dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 131729184
• Molecular Formula: C52H86N3O6-
• Molecular Weight: 849.27 g/mol
• Exact Mass: 848.65
• IUPAC Name: dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCCCCCCCCCC[N-]CCCCCCCCCCCC
• InChI: InChI=1S/C26H32N2O6.C26H54N/c1-26(2,3)34-25(32)28-22(23(29)30)14-8-9-15-27-24(31)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-3-5-7-9-11-13-15-16-18-20-22-24-26-27-25-23-21-19-17-14-12-10-8-6-4-2/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30);3-26H2,1-2H3/q;-1/t22-;/m0./s1
• InChIKey: MPNHTRYWPDGVFT-FTBISJDPSA-N
• XLogP: 14.66
• TPSA: 128.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.27
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 131729184) is dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCCCCCCCCCC[N-]CCCCCCCCCCCC.

What is the InChIKey of dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is MPNHTRYWPDGVFT-FTBISJDPSA-N. The full InChI is InChI=1S/C26H32N2O6.C26H54N/c1-26(2,3)34-25(32)28-22(23(29)30)14-8-9-15-27-24(31)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-3-5-7-9-11-13-15-16-18-20-22-24-26-27-25-23-21-19-17-14-12-10-8-6-4-2/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30);3-26H2,1-2H3/q;-1/t22-;/m0./s1.

What are the key properties of dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 849.27 g/mol, XLogP of 14.66, 33 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl(tetradecyl)azanide;(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 131729184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).