3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid

C38H40F3N5O8S — CID 11765776

About 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid

3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid (PubChem CID 11765776) has the molecular formula C38H40F3N5O8S and a molecular weight of 783.83 g/mol. Its IUPAC name is 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid.

Molecular Properties

• Compound Name: 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid
• PubChem CID: 11765776
• Molecular Formula: C38H40F3N5O8S
• Molecular Weight: 783.83 g/mol
• Exact Mass: 783.25
• IUPAC Name: 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid
• SMILES: CS(=O)(=O)N(c1cccc(C(N)=O)c1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1.O=CO
• InChI: InChI=1S/C37H38F3N5O6S.CH2O2/c1-52(50,51)45(29-13-6-11-26(18-29)35(41)48)31-20-27(19-30(21-31)44-15-7-14-34(44)47)36(49)43-32(17-24-8-3-2-4-9-24)33(46)23-42-22-25-10-5-12-28(16-25)37(38,39)40;2-1-3/h2-6,8-13,16,18-21,32-33,42,46H,7,14-15,17,22-23H2,1H3,(H2,41,48)(H,43,49);1H,(H,2,3)/t32-,33+;/m0./s1
• InChIKey: NWBTXWNTRJXOLT-XWIRJDCTSA-N
• XLogP: 4.22
• TPSA: 199.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.83
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid?

The IUPAC name of 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid (CID 11765776) is 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid.

What is the SMILES notation for 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid?

The canonical SMILES for 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid is CS(=O)(=O)N(c1cccc(C(N)=O)c1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1.O=CO.

What is the InChIKey of 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid?

The InChIKey is NWBTXWNTRJXOLT-XWIRJDCTSA-N. The full InChI is InChI=1S/C37H38F3N5O6S.CH2O2/c1-52(50,51)45(29-13-6-11-26(18-29)35(41)48)31-20-27(19-30(21-31)44-15-7-14-34(44)47)36(49)43-32(17-24-8-3-2-4-9-24)33(46)23-42-22-25-10-5-12-28(16-25)37(38,39)40;2-1-3/h2-6,8-13,16,18-21,32-33,42,46H,7,14-15,17,22-23H2,1H3,(H2,41,48)(H,43,49);1H,(H,2,3)/t32-,33+;/m0./s1.

What are the key properties of 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid?

3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid has a molecular weight of 783.83 g/mol, XLogP of 4.22, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carbamoyl-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;formic acid is sourced from PubChem (CID 11765776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).