2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid

C50H54N2O7 — CID 147154016

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid (PubChem CID 147154016) has the molecular formula C50H54N2O7 and a molecular weight of 794.99 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid
• PubChem CID: 147154016
• Molecular Formula: C50H54N2O7
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.39
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid
• SMILES: CC(C)(C)OC(=O)C(CCC(=O)CCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C50H54N2O7/c1-49(2,3)59-47(56)45(52-50(35-20-8-4-9-21-35,36-22-10-5-11-23-36)37-24-12-6-13-25-37)33-32-38(53)26-14-7-15-31-44(46(54)55)51-48(57)58-34-43-41-29-18-16-27-39(41)40-28-17-19-30-42(40)43/h4-6,8-13,16-25,27-30,43-45,52H,7,14-15,26,31-34H2,1-3H3,(H,51,57)(H,54,55)
• InChIKey: BUNNKLJNJKJZJF-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid (CID 147154016) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid is CC(C)(C)OC(=O)C(CCC(=O)CCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid?

The InChIKey is BUNNKLJNJKJZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N2O7/c1-49(2,3)59-47(56)45(52-50(35-20-8-4-9-21-35,36-22-10-5-11-23-36)37-24-12-6-13-25-37)33-32-38(53)26-14-7-15-31-44(46(54)55)51-48(57)58-34-43-41-29-18-16-27-39(41)40-28-17-19-30-42(40)43/h4-6,8-13,16-25,27-30,43-45,52H,7,14-15,26,31-34H2,1-3H3,(H,51,57)(H,54,55).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid has a molecular weight of 794.99 g/mol, XLogP of 9.57, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid is sourced from PubChem (CID 147154016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).