sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H29N8NaO9S — CID 70548852

About sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70548852) has the molecular formula C27H29N8NaO9S and a molecular weight of 664.63 g/mol. Its IUPAC name is sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70548852
• Molecular Formula: C27H29N8NaO9S
• Molecular Weight: 664.63 g/mol
• Exact Mass: 664.17
• IUPAC Name: sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)N3CCN(N=Cc4ccco4)C3=O)c3c(C)nn(C)c3C)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C27H30N8O9S.Na/c1-13-18(14(2)32(4)31-13)19(30-26(41)33-7-8-34(27(33)42)28-10-17-6-5-9-43-17)22(37)29-20-23(38)35-21(25(39)40)16(11-44-15(3)36)12-45-24(20)35;/h5-6,9-10,19-20,24H,7-8,11-12H2,1-4H3,(H,29,37)(H,30,41)(H,39,40);/q;+1/p-1/t19?,20-,24-;/m1./s1
• InChIKey: KFCDDKYNHWKEFQ-PWVJTRETSA-M
• XLogP: -3.88
• TPSA: 211.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70548852) is sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)N3CCN(N=Cc4ccco4)C3=O)c3c(C)nn(C)c3C)[C@H]2SC1.[Na+].

What is the InChIKey of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KFCDDKYNHWKEFQ-PWVJTRETSA-M. The full InChI is InChI=1S/C27H30N8O9S.Na/c1-13-18(14(2)32(4)31-13)19(30-26(41)33-7-8-34(27(33)42)28-10-17-6-5-9-43-17)22(37)29-20-23(38)35-21(25(39)40)16(11-44-15(3)36)12-45-24(20)35;/h5-6,9-10,19-20,24H,7-8,11-12H2,1-4H3,(H,29,37)(H,30,41)(H,39,40);/q;+1/p-1/t19?,20-,24-;/m1./s1.

What are the key properties of sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 664.63 g/mol, XLogP of -3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70548852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).