[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate

C61H50N4O5 — CID 51341491

About [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate

[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 51341491) has the molecular formula C61H50N4O5 and a molecular weight of 919.09 g/mol. Its IUPAC name is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

• Compound Name: [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
• PubChem CID: 51341491
• Molecular Formula: C61H50N4O5
• Molecular Weight: 919.09 g/mol
• Exact Mass: 918.38
• IUPAC Name: [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
• SMILES: CNC(=O)c1ccc(C(OC(=O)[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C61H50N4O5/c1-62-57(66)43-35-37-49(38-36-43)61(47-27-13-5-14-28-47,48-29-15-6-16-30-48)70-58(67)56(64-59(68)69-41-55-53-33-19-17-31-51(53)52-32-18-20-34-54(52)55)39-50-40-65(42-63-50)60(44-21-7-2-8-22-44,45-23-9-3-10-24-45)46-25-11-4-12-26-46/h2-38,40,42,55-56H,39,41H2,1H3,(H,62,66)(H,64,68)/t56-/m1/s1
• InChIKey: MRSHTNSFUKFITA-LXXIDKMWSA-N
• XLogP: 11.07
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.09
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-tritylimidazol-4-yl)propanoate?

The IUPAC name of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate (CID 51341491) is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate.

What is the SMILES notation for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate?

The canonical SMILES for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate is CNC(=O)c1ccc(C(OC(=O)[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate?

The InChIKey is MRSHTNSFUKFITA-LXXIDKMWSA-N. The full InChI is InChI=1S/C61H50N4O5/c1-62-57(66)43-35-37-49(38-36-43)61(47-27-13-5-14-28-47,48-29-15-6-16-30-48)70-58(67)56(64-59(68)69-41-55-53-33-19-17-31-51(53)52-32-18-20-34-54(52)55)39-50-40-65(42-63-50)60(44-21-7-2-8-22-44,45-23-9-3-10-24-45)46-25-11-4-12-26-46/h2-38,40,42,55-56H,39,41H2,1H3,(H,62,66)(H,64,68)/t56-/m1/s1.

What are the key properties of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate?

[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 919.09 g/mol, XLogP of 11.07, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 51341491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).