[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate

C43H42N2O6 — CID 51341432

About [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate

[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 51341432) has the molecular formula C43H42N2O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 51341432
• Molecular Formula: C43H42N2O6
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.30
• IUPAC Name: [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: CNC(=O)c1ccc(C(OC(=O)[C@@H](COC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H42N2O6/c1-42(2,3)50-28-38(45-41(48)49-27-37-35-21-13-11-19-33(35)34-20-12-14-22-36(34)37)40(47)51-43(30-15-7-5-8-16-30,31-17-9-6-10-18-31)32-25-23-29(24-26-32)39(46)44-4/h5-26,37-38H,27-28H2,1-4H3,(H,44,46)(H,45,48)/t38-/m1/s1
• InChIKey: BDNUNRDRSUSBNG-KXQOOQHDSA-N
• XLogP: 7.60
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 51341432) is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate is CNC(=O)c1ccc(C(OC(=O)[C@@H](COC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is BDNUNRDRSUSBNG-KXQOOQHDSA-N. The full InChI is InChI=1S/C43H42N2O6/c1-42(2,3)50-28-38(45-41(48)49-27-37-35-21-13-11-19-33(35)34-20-12-14-22-36(34)37)40(47)51-43(30-15-7-5-8-16-30,31-17-9-6-10-18-31)32-25-23-29(24-26-32)39(46)44-4/h5-26,37-38H,27-28H2,1-4H3,(H,44,46)(H,45,48)/t38-/m1/s1.

What are the key properties of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate?

[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 682.82 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 51341432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).