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

C28H29F3N6O13P2 — CID 138699175

About 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

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 (PubChem CID 138699175) has the molecular formula C28H29F3N6O13P2 and a molecular weight of 776.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138699175
• Molecular Formula: C28H29F3N6O13P2
• Molecular Weight: 776.51 g/mol
• Exact Mass: 776.12
• IUPAC Name: 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
• SMILES: CC(C(=O)NC(=O)[C@H](C)N)N(C(=O)OC(P(=O)(O)O)P(=O)(O)O)C1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
• InChI: InChI=1S/C28H29F3N6O13P2/c1-10(32)24(39)34-25(40)11(2)37(27(43)50-28(51(44,45)46)52(47,48)49)20-14-7-35(8-15(14)20)23-18(31)6-13-21(38)16(26(41)42)9-36(22(13)33-23)19-4-3-12(29)5-17(19)30/h3-6,9-11,14-15,20,28H,7-8,32H2,1-2H3,(H,41,42)(H,34,39,40)(H2,44,45,46)(H2,47,48,49)/t10-,11?,14-,15+,20?/m0/s1
• InChIKey: BTBYAGGPYRUHLT-MHCARGDJSA-N
• XLogP: 0.39
• TPSA: 292.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.51
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C(=O)NC(=O)[C@H](C)N)N(C(=O)OC(P(=O)(O)O)P(=O)(O)O)C1[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-[[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?

The InChIKey is BTBYAGGPYRUHLT-MHCARGDJSA-N. The full InChI is InChI=1S/C28H29F3N6O13P2/c1-10(32)24(39)34-25(40)11(2)37(27(43)50-28(51(44,45)46)52(47,48)49)20-14-7-35(8-15(14)20)23-18(31)6-13-21(38)16(26(41)42)9-36(22(13)33-23)19-4-3-12(29)5-17(19)30/h3-6,9-11,14-15,20,28H,7-8,32H2,1-2H3,(H,41,42)(H,34,39,40)(H2,44,45,46)(H2,47,48,49)/t10-,11?,14-,15+,20?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 776.51 g/mol, XLogP of 0.39, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138699175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).