(2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C30H31F3N6O5 — CID 171732850

About (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 171732850) has the molecular formula C30H31F3N6O5 and a molecular weight of 612.61 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• PubChem CID: 171732850
• Molecular Formula: C30H31F3N6O5
• Molecular Weight: 612.61 g/mol
• Exact Mass: 612.23
• IUPAC Name: (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• SMILES: C[C@H](c1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)N(C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
• InChI: InChI=1S/C30H31F3N6O5/c1-17(19-7-4-3-5-8-19)23(36-28(43)30(31,32)33)26(41)38(2)21(13-18-10-11-18)25(40)39-16-29(14-20(39)15-34)27(42)37-24-22(44-29)9-6-12-35-24/h3-9,12,17-18,20-21,23H,10-11,13-14,16H2,1-2H3,(H,36,43)(H,35,37,42)/t17-,20+,21+,23+,29-/m1/s1
• InChIKey: ILQVWGNMKWTZPB-RPTGBTKZSA-N
• XLogP: 2.75
• TPSA: 144.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The IUPAC name of (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 171732850) is (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

What is the SMILES notation for (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The canonical SMILES for (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is C[C@H](c1ccccc1)[C@H](NC(=O)C(F)(F)F)C(=O)N(C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O.

What is the InChIKey of (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The InChIKey is ILQVWGNMKWTZPB-RPTGBTKZSA-N. The full InChI is InChI=1S/C30H31F3N6O5/c1-17(19-7-4-3-5-8-19)23(36-28(43)30(31,32)33)26(41)38(2)21(13-18-10-11-18)25(40)39-16-29(14-20(39)15-34)27(42)37-24-22(44-29)9-6-12-35-24/h3-9,12,17-18,20-21,23H,10-11,13-14,16H2,1-2H3,(H,36,43)(H,35,37,42)/t17-,20+,21+,23+,29-/m1/s1.

What are the key properties of (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

(2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 612.61 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 171732850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).