7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

C28H29F3N6O8S — CID 158500981

IUPAC7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)NC1C2C3CN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4F)CC312
InChIInChI=1S/C27H25F3N6O5.CH4O3S/c1-10(31)24(38)32-11(2)25(39)33-21-19-15-8-35(9-27(15,19)21)23-17(30)6-13-20(37)14(26(40)41)7-36(22(13)34-23)18-4-3-12(28)5-16(18)29;1-5(2,3)4/h3-7,10-11,15,19,21H,8-9,31H2,1-2H3,(H,32,38)(H,33,39)(H,40,41);1H3,(H,2,3,4)/t10-,11-,15?,19?,21?,27?;/m0./s1
InChIKeyRYVABWWBLCRJGS-CDSGOERESA-N
MW666.64 g/mol
LogP0.41
Rot. Bonds7

About 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 158500981) has the molecular formula C28H29F3N6O8S and a molecular weight of 666.64 g/mol. Its IUPAC name is 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID158500981
Molecular FormulaC28H29F3N6O8S
Molecular Weight666.64 g/mol
Exact Mass666.17
IUPAC Name7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)NC1C2C3CN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4F)CC312
InChIInChI=1S/C27H25F3N6O5.CH4O3S/c1-10(31)24(38)32-11(2)25(39)33-21-19-15-8-35(9-27(15,19)21)23-17(30)6-13-20(37)14(26(40)41)7-36(22(13)34-23)18-4-3-12(28)5-16(18)29;1-5(2,3)4/h3-7,10-11,15,19,21H,8-9,31H2,1-2H3,(H,32,38)(H,33,39)(H,40,41);1H3,(H,2,3,4)/t10-,11-,15?,19?,21?,27?;/m0./s1
InChIKeyRYVABWWBLCRJGS-CDSGOERESA-N
XLogP0.41
TPSA214.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.64
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid with MolForge

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Related Compounds

N-[3-[6-acetyl-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]-3-azatricyclo[3.2.0.01,6]heptan-7-yl]-7-[7-[2-[[(2S)-2-aminopropanoyl]amino]propanoylamino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxamide
CID 59942215
7-[(1R,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2,2,4,4-tetradeuterio-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 71313062
7-[(1R,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2,2,4,4-tetradeuterio-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 71313063
7-[(1S,5R)-6-[[(2S)-2-aminopropanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67916923
7-[(1R,5S)-6-[[(2R,5S)-5-amino-2-methyl-4-oxohexanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 123229979
bis(7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid);methanesulfonic acid
CID 173332414
7-[(1S,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70207350
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 139625044
1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl-1,8-naphthyridine-3-carboxylic acid
CID 163789812
7-[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 98079436
7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 6618715
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114

Frequently Asked Questions

What is the IUPAC name of 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The IUPAC name of 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 158500981) is 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.
What is the SMILES notation for 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The canonical SMILES for 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is CS(=O)(=O)O.C[C@H](N)C(=O)N[C@@H](C)C(=O)NC1C2C3CN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5-c4ccc(F)cc4F)CC312.
What is the InChIKey of 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is RYVABWWBLCRJGS-CDSGOERESA-N. The full InChI is InChI=1S/C27H25F3N6O5.CH4O3S/c1-10(31)24(38)32-11(2)25(39)33-21-19-15-8-35(9-27(15,19)21)23-17(30)6-13-20(37)14(26(40)41)7-36(22(13)34-23)18-4-3-12(28)5-16(18)29;1-5(2,3)4/h3-7,10-11,15,19,21H,8-9,31H2,1-2H3,(H,32,38)(H,33,39)(H,40,41);1H3,(H,2,3,4)/t10-,11-,15?,19?,21?,27?;/m0./s1.
What are the key properties of 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 666.64 g/mol, XLogP of 0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azatricyclo[3.2.0.01,6]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 158500981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).