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

C28H30F3N5O8S — CID 123229979

IUPAC7-[(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
SMILESCS(=O)(=O)O.C[C@H](N)C(=O)C[C@@H](C)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIInChI=1S/C27H26F3N5O5.CH4O3S/c1-11(5-21(36)12(2)31)26(38)32-22-15-8-34(9-16(15)22)25-19(30)7-14-23(37)17(27(39)40)10-35(24(14)33-25)20-4-3-13(28)6-18(20)29;1-5(2,3)4/h3-4,6-7,10-12,15-16,22H,5,8-9,31H2,1-2H3,(H,32,38)(H,39,40);1H3,(H,2,3,4)/t11-,12+,15-,16+,22?;/m1./s1
InChIKeyYRFHLXSYDUUGTE-RJJQISQESA-N
MW653.64 g/mol
LogP1.50
Rot. Bonds8

About 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

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 (PubChem CID 123229979) has the molecular formula C28H30F3N5O8S and a molecular weight of 653.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID123229979
Molecular FormulaC28H30F3N5O8S
Molecular Weight653.64 g/mol
Exact Mass653.18
IUPAC Name7-[(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
SMILESCS(=O)(=O)O.C[C@H](N)C(=O)C[C@@H](C)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIInChI=1S/C27H26F3N5O5.CH4O3S/c1-11(5-21(36)12(2)31)26(38)32-22-15-8-34(9-16(15)22)25-19(30)7-14-23(37)17(27(39)40)10-35(24(14)33-25)20-4-3-13(28)6-18(20)29;1-5(2,3)4/h3-4,6-7,10-12,15-16,22H,5,8-9,31H2,1-2H3,(H,32,38)(H,39,40);1H3,(H,2,3,4)/t11-,12+,15-,16+,22?;/m1./s1
InChIKeyYRFHLXSYDUUGTE-RJJQISQESA-N
XLogP1.50
TPSA201.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.64
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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-[(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-[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
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114
7-[(1R,5S)-6-[[1-[[(2S)-2-aminopropanoyl]amino]-1-oxopropan-2-yl]-(diphosphonomethoxycarbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 138699175
1-(2,4-difluorophenyl)-6-fluoro-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[4.1.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 19737299
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;7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 87098565
7-[(1R,5R,6S)-5-amino-3-azabicyclo[4.1.0]heptan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67789146
7-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid
CID 76965883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)O.C[C@H](N)C(=O)C[C@@H](C)C(=O)NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is YRFHLXSYDUUGTE-RJJQISQESA-N. The full InChI is InChI=1S/C27H26F3N5O5.CH4O3S/c1-11(5-21(36)12(2)31)26(38)32-22-15-8-34(9-16(15)22)25-19(30)7-14-23(37)17(27(39)40)10-35(24(14)33-25)20-4-3-13(28)6-18(20)29;1-5(2,3)4/h3-4,6-7,10-12,15-16,22H,5,8-9,31H2,1-2H3,(H,32,38)(H,39,40);1H3,(H,2,3,4)/t11-,12+,15-,16+,22?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 653.64 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123229979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).