tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C49H56FN3O5S — CID 139906052

About tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 139906052) has the molecular formula C49H56FN3O5S and a molecular weight of 818.07 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
• PubChem CID: 139906052
• Molecular Formula: C49H56FN3O5S
• Molecular Weight: 818.07 g/mol
• Exact Mass: 817.39
• IUPAC Name: tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
• SMILES: COCC[C@@H](CO)NC(=O)c1cc(NC[C@@H]2C[C@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)ccc1CCc1ccc(F)cc1
• InChI: InChI=1S/C49H56FN3O5S/c1-48(2,3)58-47(56)53-33-44(59-49(37-14-8-5-9-15-37,38-16-10-6-11-17-38)39-18-12-7-13-19-39)31-43(53)32-51-41-27-24-36(23-20-35-21-25-40(50)26-22-35)45(30-41)46(55)52-42(34-54)28-29-57-4/h5-19,21-22,24-27,30,42-44,51,54H,20,23,28-29,31-34H2,1-4H3,(H,52,55)/t42-,43-,44-/m0/s1
• InChIKey: DDAFHNGACGTRRZ-KJFLPAQCSA-N
• XLogP: 9.25
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.07
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
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 tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 139906052) is tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is COCC[C@@H](CO)NC(=O)c1cc(NC[C@@H]2C[C@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)CN2C(=O)OC(C)(C)C)ccc1CCc1ccc(F)cc1.

What is the InChIKey of tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?

The InChIKey is DDAFHNGACGTRRZ-KJFLPAQCSA-N. The full InChI is InChI=1S/C49H56FN3O5S/c1-48(2,3)58-47(56)53-33-44(59-49(37-14-8-5-9-15-37,38-16-10-6-11-17-38)39-18-12-7-13-19-39)31-43(53)32-51-41-27-24-36(23-20-35-21-25-40(50)26-22-35)45(30-41)46(55)52-42(34-54)28-29-57-4/h5-19,21-22,24-27,30,42-44,51,54H,20,23,28-29,31-34H2,1-4H3,(H,52,55)/t42-,43-,44-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 818.07 g/mol, XLogP of 9.25, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2S)-1-hydroxy-4-methoxybutan-2-yl]carbamoyl]anilino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139906052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).