sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C36H35N6NaO11S — CID 23692441

About sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23692441) has the molecular formula C36H35N6NaO11S and a molecular weight of 782.76 g/mol. Its IUPAC name is sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23692441
• Molecular Formula: C36H35N6NaO11S
• Molecular Weight: 782.76 g/mol
• Exact Mass: 782.20
• IUPAC Name: sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC(=O)N1C[C@H](OC=O)CC1C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)[O-])C(C)(C)S[C@@H]34)c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+]
• InChI: InChI=1S/C36H36N6O11S.Na/c1-17(44)41-15-22(53-16-43)14-25(41)31(48)37-20-8-4-18(5-9-20)24-13-12-23(29(46)38-24)30(47)39-26(19-6-10-21(45)11-7-19)32(49)40-27-33(50)42-28(35(51)52)36(2,3)54-34(27)42;/h4-13,16,22,25-28,34,45H,14-15H2,1-3H3,(H,37,48)(H,38,46)(H,39,47)(H,40,49)(H,51,52);/q;+1/p-1/t22-,25?,26?,27-,28+,34+;/m1./s1
• InChIKey: NOIJLTQRSHMWAV-VJBQYNBLSA-M
• XLogP: -3.38
• TPSA: 247.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.76
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23692441) is sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)N1C[C@H](OC=O)CC1C(=O)Nc1ccc(-c2ccc(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H](C(=O)[O-])C(C)(C)S[C@@H]34)c3ccc(O)cc3)c(=O)[nH]2)cc1.[Na+].

What is the InChIKey of sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is NOIJLTQRSHMWAV-VJBQYNBLSA-M. The full InChI is InChI=1S/C36H36N6O11S.Na/c1-17(44)41-15-22(53-16-43)14-25(41)31(48)37-20-8-4-18(5-9-20)24-13-12-23(29(46)38-24)30(47)39-26(19-6-10-21(45)11-7-19)32(49)40-27-33(50)42-28(35(51)52)36(2,3)54-34(27)42;/h4-13,16,22,25-28,34,45H,14-15H2,1-3H3,(H,37,48)(H,38,46)(H,39,47)(H,40,49)(H,51,52);/q;+1/p-1/t22-,25?,26?,27-,28+,34+;/m1./s1.

What are the key properties of sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 782.76 g/mol, XLogP of -3.38, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5S,6R)-6-[[2-[[6-[4-[[(4R)-1-acetyl-4-formyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23692441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).