disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C30H32FN5Na2O7S2 — CID 67709482

About disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 67709482) has the molecular formula C30H32FN5Na2O7S2 and a molecular weight of 703.73 g/mol. Its IUPAC name is disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 67709482
• Molecular Formula: C30H32FN5Na2O7S2
• Molecular Weight: 703.73 g/mol
• Exact Mass: 703.15
• IUPAC Name: disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
• SMILES: CC1C(SCCSC=NN2CCN(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.[Na+].[Na+]
• InChI: InChI=1S/C30H34FN5O7S2.2Na/c1-15-24-23(16(2)37)28(39)36(24)25(30(42)43)27(15)45-10-9-44-14-32-34-7-5-33(6-8-34)22-12-21-18(11-20(22)31)26(38)19(29(40)41)13-35(21)17-3-4-17;;/h11-17,23-24,37H,3-10H2,1-2H3,(H,40,41)(H,42,43);;/q;2*+1/p-2/t15?,16-,23+,24+;;/m1../s1
• InChIKey: LPSREWGHCBYESK-ZGXWTVAOSA-L
• XLogP: -5.80
• TPSA: 161.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.73
LogP ≤ 5	-5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 67709482) is disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is CC1C(SCCSC=NN2CCN(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.[Na+].[Na+].

What is the InChIKey of disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is LPSREWGHCBYESK-ZGXWTVAOSA-L. The full InChI is InChI=1S/C30H34FN5O7S2.2Na/c1-15-24-23(16(2)37)28(39)36(24)25(30(42)43)27(15)45-10-9-44-14-32-34-7-5-33(6-8-34)22-12-21-18(11-20(22)31)26(38)19(29(40)41)13-35(21)17-3-4-17;;/h11-17,23-24,37H,3-10H2,1-2H3,(H,40,41)(H,42,43);;/q;2*+1/p-2/t15?,16-,23+,24+;;/m1../s1.

What are the key properties of disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?

disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 703.73 g/mol, XLogP of -5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;7-[4-[2-[[(5R,6R)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]ethylsulfanylmethylideneamino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 67709482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).