disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

C28H28FN5Na2O9 — CID 67709471

About disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 67709471) has the molecular formula C28H28FN5Na2O9 and a molecular weight of 643.54 g/mol. Its IUPAC name is disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 67709471
• Molecular Formula: C28H28FN5Na2O9
• Molecular Weight: 643.54 g/mol
• Exact Mass: 643.17
• IUPAC Name: disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CC1C(COC(=O)NC2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C2)=C(C(=O)[O-])N2C(=O)[C@H]([C@H](C)O)[C@H]12.[Na+].[Na+]
• InChI: InChI=1S/C28H30FN5O9.2Na/c1-11-17(21(27(40)41)34-20(11)19(12(2)35)25(34)37)10-43-28(42)30-13-5-6-32(8-13)24-18(29)7-15-22(36)16(26(38)39)9-33(14-3-4-14)23(15)31-24;;/h7,9,11-14,19-20,35H,3-6,8,10H2,1-2H3,(H,30,42)(H,38,39)(H,40,41);;/q;2*+1/p-2/t11?,12-,13?,19+,20-;;/m0../s1
• InChIKey: OPZAOGKFNZYRDU-HYCKGCMMSA-L
• XLogP: -7.59
• TPSA: 197.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.54
LogP ≤ 5	-7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 67709471) is disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is CC1C(COC(=O)NC2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C2)=C(C(=O)[O-])N2C(=O)[C@H]([C@H](C)O)[C@H]12.[Na+].[Na+].

What is the InChIKey of disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is OPZAOGKFNZYRDU-HYCKGCMMSA-L. The full InChI is InChI=1S/C28H30FN5O9.2Na/c1-11-17(21(27(40)41)34-20(11)19(12(2)35)25(34)37)10-43-28(42)30-13-5-6-32(8-13)24-18(29)7-15-22(36)16(26(38)39)9-33(14-3-4-14)23(15)31-24;;/h7,9,11-14,19-20,35H,3-6,8,10H2,1-2H3,(H,30,42)(H,38,39)(H,40,41);;/q;2*+1/p-2/t11?,12-,13?,19+,20-;;/m0../s1.

What are the key properties of disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 643.54 g/mol, XLogP of -7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 67709471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).