(2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C27H33F3N6O6 — CID 171732714

IUPAC(2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCN(C(=O)[C@@H](COC(C)(C)C)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C27H33F3N6O6/c1-25(2,3)41-13-17(33-24(40)27(28,29)30)21(37)35(4)18(10-15-7-8-15)22(38)36-14-26(11-16(36)12-31)23(39)34-20-19(42-26)6-5-9-32-20/h5-6,9,15-18H,7-8,10-11,13-14H2,1-4H3,(H,33,40)(H,32,34,39)/t16-,17+,18-,26+/m0/s1
InChIKeyJQDSGZLFKVGQIT-ORVYPBFBSA-N
MW594.59 g/mol
LogP1.77
Rot. Bonds8

About (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 171732714) has the molecular formula C27H33F3N6O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID171732714
Molecular FormulaC27H33F3N6O6
Molecular Weight594.59 g/mol
Exact Mass594.24
IUPAC Name(2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCN(C(=O)[C@@H](COC(C)(C)C)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O
InChIInChI=1S/C27H33F3N6O6/c1-25(2,3)41-13-17(33-24(40)27(28,29)30)21(37)35(4)18(10-15-7-8-15)22(38)36-14-26(11-16(36)12-31)23(39)34-20-19(42-26)6-5-9-32-20/h5-6,9,15-18H,7-8,10-11,13-14H2,1-4H3,(H,33,40)(H,32,34,39)/t16-,17+,18-,26+/m0/s1
InChIKeyJQDSGZLFKVGQIT-ORVYPBFBSA-N
XLogP1.77
TPSA153.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.59
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 171732714) is (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CN(C(=O)[C@@H](COC(C)(C)C)NC(=O)C(F)(F)F)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C#N)Oc1cccnc1NC2=O.
What is the InChIKey of (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is JQDSGZLFKVGQIT-ORVYPBFBSA-N. The full InChI is InChI=1S/C27H33F3N6O6/c1-25(2,3)41-13-17(33-24(40)27(28,29)30)21(37)35(4)18(10-15-7-8-15)22(38)36-14-26(11-16(36)12-31)23(39)34-20-19(42-26)6-5-9-32-20/h5-6,9,15-18H,7-8,10-11,13-14H2,1-4H3,(H,33,40)(H,32,34,39)/t16-,17+,18-,26+/m0/s1.
What are the key properties of (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
(2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 594.59 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 171732714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).