[4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate

C38H39F3N4O8S — CID 140507491

About [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate

[4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate (PubChem CID 140507491) has the molecular formula C38H39F3N4O8S and a molecular weight of 768.81 g/mol. Its IUPAC name is [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate.

Molecular Properties

• Compound Name: [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate
• PubChem CID: 140507491
• Molecular Formula: C38H39F3N4O8S
• Molecular Weight: 768.81 g/mol
• Exact Mass: 768.24
• IUPAC Name: [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate
• SMILES: COc1ccc(N(c2c(OC=O)ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2N2CCCC2=O)S(C)(=O)=O)cc1
• InChI: InChI=1S/C38H39F3N4O8S/c1-52-29-15-13-28(14-16-29)45(54(2,50)51)36-33(53-24-46)18-17-30(35(36)44-19-7-12-34(44)48)37(49)43-31(21-25-8-4-3-5-9-25)32(47)23-42-22-26-10-6-11-27(20-26)38(39,40)41/h3-6,8-11,13-18,20,24,31-32,42,47H,7,12,19,21-23H2,1-2H3,(H,43,49)/t31-,32+/m0/s1
• InChIKey: SESMYUHIMNINIM-AJQTZOPKSA-N
• XLogP: 4.97
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.81
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate?

The IUPAC name of [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate (CID 140507491) is [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate.

What is the SMILES notation for [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate?

The canonical SMILES for [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate is COc1ccc(N(c2c(OC=O)ccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2N2CCCC2=O)S(C)(=O)=O)cc1.

What is the InChIKey of [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate?

The InChIKey is SESMYUHIMNINIM-AJQTZOPKSA-N. The full InChI is InChI=1S/C38H39F3N4O8S/c1-52-29-15-13-28(14-16-29)45(54(2,50)51)36-33(53-24-46)18-17-30(35(36)44-19-7-12-34(44)48)37(49)43-31(21-25-8-4-3-5-9-25)32(47)23-42-22-26-10-6-11-27(20-26)38(39,40)41/h3-6,8-11,13-18,20,24,31-32,42,47H,7,12,19,21-23H2,1-2H3,(H,43,49)/t31-,32+/m0/s1.

What are the key properties of [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate?

[4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate has a molecular weight of 768.81 g/mol, XLogP of 4.97, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamoyl]-2-(4-methoxy-N-methylsulfonylanilino)-3-(2-oxopyrrolidin-1-yl)phenyl] formate is sourced from PubChem (CID 140507491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).