sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H29N6NaO8S — CID 70610760

About sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70610760) has the molecular formula C30H29N6NaO8S and a molecular weight of 656.65 g/mol. Its IUPAC name is sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70610760
• Molecular Formula: C30H29N6NaO8S
• Molecular Weight: 656.65 g/mol
• Exact Mass: 656.17
• IUPAC Name: sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]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(NC(=O)Cc3cccc(NC(=O)N4CCN(N=Cc5cccc(C)c5)C4=O)c3)[C@@H]2SC1.[Na+]
• InChI: InChI=1S/C30H30N6O8S.Na/c1-17-5-3-7-20(11-17)14-31-35-10-9-34(30(35)43)29(42)32-22-8-4-6-19(12-22)13-23(38)33-24-26(39)36-25(28(40)41)21(15-44-18(2)37)16-45-27(24)36;/h3-8,11-12,14,24,27H,9-10,13,15-16H2,1-2H3,(H,32,42)(H,33,38)(H,40,41);/q;+1/p-1/t24?,27-;/m0./s1
• InChIKey: QCYQCDJHOBIJCT-APHSDWBESA-M
• XLogP: -2.19
• TPSA: 180.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.65
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70610760) is sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]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(NC(=O)Cc3cccc(NC(=O)N4CCN(N=Cc5cccc(C)c5)C4=O)c3)[C@@H]2SC1.[Na+].

What is the InChIKey of sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QCYQCDJHOBIJCT-APHSDWBESA-M. The full InChI is InChI=1S/C30H30N6O8S.Na/c1-17-5-3-7-20(11-17)14-31-35-10-9-34(30(35)43)29(42)32-22-8-4-6-19(12-22)13-23(38)33-24-26(39)36-25(28(40)41)21(15-44-18(2)37)16-45-27(24)36;/h3-8,11-12,14,24,27H,9-10,13,15-16H2,1-2H3,(H,32,42)(H,33,38)(H,40,41);/q;+1/p-1/t24?,27-;/m0./s1.

What are the key properties of sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 656.65 g/mol, XLogP of -2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-3-(acetyloxymethyl)-7-[[2-[3-[[3-[(3-methylphenyl)methylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70610760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).