(1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid

C31H29F3N5O9+ — CID 54112654

IUPAC(1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid
SMILESC[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NC3CNCC3[N@+]3(c4ccc(F)cc4F)C=C(C(=O)O)C(=O)c4cc(F)cnc43)[C@H](C)[C@H]12
InChIInChI=1S/C31H28F3N5O9/c1-12-18(25(30(45)46)38-24(12)23(13(2)40)28(38)42)11-48-31(47)37-20-8-35-9-22(20)39(21-4-3-14(32)6-19(21)34)10-17(29(43)44)26(41)16-5-15(33)7-36-27(16)39/h3-7,10,12-13,20,22-24,35,40H,8-9,11H2,1-2H3,(H2-,37,43,44,45,46,47)/p+1/t12-,13+,20?,22?,23-,24+,39+/m0/s1
InChIKeyQGHRKABZVPYABD-VRANGVKASA-O
MW672.59 g/mol
LogP1.57
Rot. Bonds8

About (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid

(1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid (PubChem CID 54112654) has the molecular formula C31H29F3N5O9+ and a molecular weight of 672.59 g/mol. Its IUPAC name is (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid
PubChem CID54112654
Molecular FormulaC31H29F3N5O9+
Molecular Weight672.59 g/mol
Exact Mass672.19
IUPAC Name(1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid
SMILESC[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NC3CNCC3[N@+]3(c4ccc(F)cc4F)C=C(C(=O)O)C(=O)c4cc(F)cnc43)[C@H](C)[C@H]12
InChIInChI=1S/C31H28F3N5O9/c1-12-18(25(30(45)46)38-24(12)23(13(2)40)28(38)42)11-48-31(47)37-20-8-35-9-22(20)39(21-4-3-14(32)6-19(21)34)10-17(29(43)44)26(41)16-5-15(33)7-36-27(16)39/h3-7,10,12-13,20,22-24,35,40H,8-9,11H2,1-2H3,(H2-,37,43,44,45,46,47)/p+1/t12-,13+,20?,22?,23-,24+,39+/m0/s1
InChIKeyQGHRKABZVPYABD-VRANGVKASA-O
XLogP1.57
TPSA195.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.59
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid?
The IUPAC name of (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid (CID 54112654) is (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid?
The canonical SMILES for (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid is C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NC3CNCC3[N@+]3(c4ccc(F)cc4F)C=C(C(=O)O)C(=O)c4cc(F)cnc43)[C@H](C)[C@H]12.
What is the InChIKey of (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid?
The InChIKey is QGHRKABZVPYABD-VRANGVKASA-O. The full InChI is InChI=1S/C31H28F3N5O9/c1-12-18(25(30(45)46)38-24(12)23(13(2)40)28(38)42)11-48-31(47)37-20-8-35-9-22(20)39(21-4-3-14(32)6-19(21)34)10-17(29(43)44)26(41)16-5-15(33)7-36-27(16)39/h3-7,10,12-13,20,22-24,35,40H,8-9,11H2,1-2H3,(H2-,37,43,44,45,46,47)/p+1/t12-,13+,20?,22?,23-,24+,39+/m0/s1.
What are the key properties of (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid?
(1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid has a molecular weight of 672.59 g/mol, XLogP of 1.57, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 54112654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).