7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C30H33FN4O9S — CID 70305819

About 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 70305819) has the molecular formula C30H33FN4O9S and a molecular weight of 644.68 g/mol. Its IUPAC name is 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70305819
• Molecular Formula: C30H33FN4O9S
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.20
• IUPAC Name: 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: C[C@@H]1C(SCCOC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@H]12
• InChI: InChI=1S/C30H33FN4O9S/c1-14-23-22(15(2)36)27(38)35(23)24(29(41)42)26(14)45-10-9-44-30(43)33-7-5-32(6-8-33)21-12-20-17(11-19(21)31)25(37)18(28(39)40)13-34(20)16-3-4-16/h11-16,22-23,36H,3-10H2,1-2H3,(H,39,40)(H,41,42)/t14-,15+,22-,23-/m0/s1
• InChIKey: RZMLSGNTMFXWDM-CYFXWZIOSA-N
• XLogP: 2.32
• TPSA: 169.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 70305819) is 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is C[C@@H]1C(SCCOC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@H]12.

What is the InChIKey of 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RZMLSGNTMFXWDM-CYFXWZIOSA-N. The full InChI is InChI=1S/C30H33FN4O9S/c1-14-23-22(15(2)36)27(38)35(23)24(29(41)42)26(14)45-10-9-44-30(43)33-7-5-32(6-8-33)21-12-20-17(11-19(21)31)25(37)18(28(39)40)13-34(20)16-3-4-16/h11-16,22-23,36H,3-10H2,1-2H3,(H,39,40)(H,41,42)/t14-,15+,22-,23-/m0/s1.

What are the key properties of 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 644.68 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[[(4S,5R,6R)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethoxycarbonyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70305819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).