(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid

C24H32F3N5O7 — CID 174241901

IUPAC(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(C(=O)N1CC2(C[C@H]1C(N)=O)Oc1ccccc1NC2=O)N(C)C(=O)C(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N5O5.C2HF3O2/c1-12(2)9-15(26(4)19(29)13(3)23)20(30)27-11-22(10-16(27)18(24)28)21(31)25-14-7-5-6-8-17(14)32-22;3-2(4,5)1(6)7/h5-8,12-13,15-16H,9-11,23H2,1-4H3,(H2,24,28)(H,25,31);(H,6,7)/t13?,15?,16-,22?;/m0./s1
InChIKeyBOWYOOFXTWHDRD-SGYGJTJKSA-N
MW559.54 g/mol
LogP0.70
Rot. Bonds6

About (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid

(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 174241901) has the molecular formula C24H32F3N5O7 and a molecular weight of 559.54 g/mol. Its IUPAC name is (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID174241901
Molecular FormulaC24H32F3N5O7
Molecular Weight559.54 g/mol
Exact Mass559.23
IUPAC Name(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(C(=O)N1CC2(C[C@H]1C(N)=O)Oc1ccccc1NC2=O)N(C)C(=O)C(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N5O5.C2HF3O2/c1-12(2)9-15(26(4)19(29)13(3)23)20(30)27-11-22(10-16(27)18(24)28)21(31)25-14-7-5-6-8-17(14)32-22;3-2(4,5)1(6)7/h5-8,12-13,15-16H,9-11,23H2,1-4H3,(H2,24,28)(H,25,31);(H,6,7)/t13?,15?,16-,22?;/m0./s1
InChIKeyBOWYOOFXTWHDRD-SGYGJTJKSA-N
XLogP0.70
TPSA185.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid
CID 10204604
3-(Cyclobutylamino)-4-methyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 11168235
3-(Cyclopropylamino)-4-methyl-1-[3-[4-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 11477560
5-Fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid
CID 20620067
5-Fluoro-4-oxo-3-[(4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl)amino]pentanoic acid
CID 73997858
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466365
tert-butyl N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 169193176
(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193194
(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193205
(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-3-[(2S)-2-[(3,3-difluorocyclobutanecarbonyl)amino]-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193218
(1R,2S,5S)-N-[(2S)-1-amino-3-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]-N,6,6-trimethyl-3-[(2S)-3-methyl-2-[[(3R)-oxolane-3-carbonyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193291
tert-butyl N-[(2S)-1-amino-3-[(2S)-8-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]-1-oxopropan-2-yl]carbamate
CID 169193347

Frequently Asked Questions

What is the IUPAC name of (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid (CID 174241901) is (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CC(C(=O)N1CC2(C[C@H]1C(N)=O)Oc1ccccc1NC2=O)N(C)C(=O)C(C)N.O=C(O)C(F)(F)F.
What is the InChIKey of (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BOWYOOFXTWHDRD-SGYGJTJKSA-N. The full InChI is InChI=1S/C22H31N5O5.C2HF3O2/c1-12(2)9-15(26(4)19(29)13(3)23)20(30)27-11-22(10-16(27)18(24)28)21(31)25-14-7-5-6-8-17(14)32-22;3-2(4,5)1(6)7/h5-8,12-13,15-16H,9-11,23H2,1-4H3,(H2,24,28)(H,25,31);(H,6,7)/t13?,15?,16-,22?;/m0./s1.
What are the key properties of (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid?
(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 559.54 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174241901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).