disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H28FN11Na2O10S2 — CID 88758789

About disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88758789) has the molecular formula C33H28FN11Na2O10S2 and a molecular weight of 867.77 g/mol. Its IUPAC name is disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88758789
• Molecular Formula: C33H28FN11Na2O10S2
• Molecular Weight: 867.77 g/mol
• Exact Mass: 867.12
• IUPAC Name: disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=CN1CCN(c2nc3[nH]cc(C(=O)NC(C(=O)NC4C(=O)N5C(C(=O)[O-])=C(CSc6nnnn6CC(=O)[O-])CS[C@@H]45)c4ccc(O)cc4)c(=O)c3cc2F)CC1.[Na+].[Na+]
• InChI: InChI=1S/C33H30FN11O10S2.2Na/c34-20-9-18-25(50)19(10-35-26(18)38-27(20)43-7-5-42(14-46)6-8-43)28(51)36-22(15-1-3-17(47)4-2-15)29(52)37-23-30(53)45-24(32(54)55)16(12-56-31(23)45)13-57-33-39-40-41-44(33)11-21(48)49;;/h1-4,9-10,14,22-23,31,47H,5-8,11-13H2,(H,36,51)(H,37,52)(H,48,49)(H,54,55)(H,35,38,50);;/q;2*+1/p-2/t22?,23?,31-;;/m0../s1
• InChIKey: NWBPZKUEAYYYLE-JIIBICBPSA-L
• XLogP: -9.54
• TPSA: 291.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.77
LogP ≤ 5	-9.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88758789) is disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=CN1CCN(c2nc3[nH]cc(C(=O)NC(C(=O)NC4C(=O)N5C(C(=O)[O-])=C(CSc6nnnn6CC(=O)[O-])CS[C@@H]45)c4ccc(O)cc4)c(=O)c3cc2F)CC1.[Na+].[Na+].

What is the InChIKey of disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NWBPZKUEAYYYLE-JIIBICBPSA-L. The full InChI is InChI=1S/C33H30FN11O10S2.2Na/c34-20-9-18-25(50)19(10-35-26(18)38-27(20)43-7-5-42(14-46)6-8-43)28(51)36-22(15-1-3-17(47)4-2-15)29(52)37-23-30(53)45-24(32(54)55)16(12-56-31(23)45)13-57-33-39-40-41-44(33)11-21(48)49;;/h1-4,9-10,14,22-23,31,47H,5-8,11-13H2,(H,36,51)(H,37,52)(H,48,49)(H,54,55)(H,35,38,50);;/q;2*+1/p-2/t22?,23?,31-;;/m0../s1.

What are the key properties of disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 867.77 g/mol, XLogP of -9.54, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(6S)-3-[[1-(carboxylatomethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[6-fluoro-7-(4-formylpiperazin-1-yl)-4-oxo-1H-1,8-naphthyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88758789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).