N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C35H37F3N4O5 — CID 68672455

About N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 68672455) has the molecular formula C35H37F3N4O5 and a molecular weight of 650.70 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 68672455
• Molecular Formula: C35H37F3N4O5
• Molecular Weight: 650.70 g/mol
• Exact Mass: 650.27
• IUPAC Name: N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)co2)c1
• InChI: InChI=1S/C35H37F3N4O5/c1-22-21-47-33(40-22)30-12-7-13-42(30)34(45)26-16-25(17-28(18-26)46-2)32(44)41-29(15-23-8-4-3-5-9-23)31(43)20-39-19-24-10-6-11-27(14-24)35(36,37)38/h3-6,8-11,14,16-18,21,29-31,39,43H,7,12-13,15,19-20H2,1-2H3,(H,41,44)/t29-,30+,31-/m0/s1
• InChIKey: AEKCONMQJIOXBP-YPKYBTACSA-N
• XLogP: 5.48
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 68672455) is N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)co2)c1.

What is the InChIKey of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is AEKCONMQJIOXBP-YPKYBTACSA-N. The full InChI is InChI=1S/C35H37F3N4O5/c1-22-21-47-33(40-22)30-12-7-13-42(30)34(45)26-16-25(17-28(18-26)46-2)32(44)41-29(15-23-8-4-3-5-9-23)31(43)20-39-19-24-10-6-11-27(14-24)35(36,37)38/h3-6,8-11,14,16-18,21,29-31,39,43H,7,12-13,15,19-20H2,1-2H3,(H,41,44)/t29-,30+,31-/m0/s1.

What are the key properties of N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 650.70 g/mol, XLogP of 5.48, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 68672455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).