(2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide

C27H33F3N6O5 — CID 171732711

IUPAC(2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCN(C(=O)[C@H](CC(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/C27H33F3N6O5/c1-25(2,3)12-17(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)13-31)23(39)34-20-19(41-26)6-5-9-32-20/h5-6,9,15-18H,7-8,10-12,14H2,1-4H3,(H,33,40)(H,32,34,39)/t16-,17-,18-,26+/m0/s1
InChIKeyGXTIIQOGZSZXGG-INMKFMJYSA-N
MW578.59 g/mol
LogP2.39
Rot. Bonds7

About (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide

(2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide (PubChem CID 171732711) has the molecular formula C27H33F3N6O5 and a molecular weight of 578.59 g/mol. Its IUPAC name is (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
PubChem CID171732711
Molecular FormulaC27H33F3N6O5
Molecular Weight578.59 g/mol
Exact Mass578.25
IUPAC Name(2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCN(C(=O)[C@H](CC(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/C27H33F3N6O5/c1-25(2,3)12-17(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)13-31)23(39)34-20-19(41-26)6-5-9-32-20/h5-6,9,15-18H,7-8,10-12,14H2,1-4H3,(H,33,40)(H,32,34,39)/t16-,17-,18-,26+/m0/s1
InChIKeyGXTIIQOGZSZXGG-INMKFMJYSA-N
XLogP2.39
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The IUPAC name of (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide (CID 171732711) is (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The canonical SMILES for (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide is CN(C(=O)[C@H](CC(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 (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The InChIKey is GXTIIQOGZSZXGG-INMKFMJYSA-N. The full InChI is InChI=1S/C27H33F3N6O5/c1-25(2,3)12-17(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)13-31)23(39)34-20-19(41-26)6-5-9-32-20/h5-6,9,15-18H,7-8,10-12,14H2,1-4H3,(H,33,40)(H,32,34,39)/t16-,17-,18-,26+/m0/s1.
What are the key properties of (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
(2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide has a molecular weight of 578.59 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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,4,4-trimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide is sourced from PubChem (CID 171732711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).