sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H24ClN4NaO11S — CID 23679114

About sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23679114) has the molecular formula C33H24ClN4NaO11S and a molecular weight of 743.08 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23679114
• Molecular Formula: C33H24ClN4NaO11S
• Molecular Weight: 743.08 g/mol
• Exact Mass: 742.07
• IUPAC Name: sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)Oc1cccc2c(=O)n(-c3cccc(C(=O)N[C@@H](C(=O)N[C@@H]4C(=O)N5C(C(=O)[O-])=C(C)CS[C@H]45)c4ccccc4)c3Cl)c(=O)oc12.[Na+]
• InChI: InChI=1S/C33H25ClN4O11S.Na/c1-15-14-50-30-23(29(42)38(30)24(15)31(43)44)36-27(40)22(16-8-4-3-5-9-16)35-26(39)17-10-6-12-19(21(17)34)37-28(41)18-11-7-13-20(48-33(46)47-2)25(18)49-32(37)45;/h3-13,22-23,30H,14H2,1-2H3,(H,35,39)(H,36,40)(H,43,44);/q;+1/p-1/t22-,23-,30-;/m1./s1
• InChIKey: FHJSVXBPSVMTNN-XTRINIPFSA-M
• XLogP: -1.36
• TPSA: 206.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.08
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23679114) is sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)Oc1cccc2c(=O)n(-c3cccc(C(=O)N[C@@H](C(=O)N[C@@H]4C(=O)N5C(C(=O)[O-])=C(C)CS[C@H]45)c4ccccc4)c3Cl)c(=O)oc12.[Na+].

What is the InChIKey of sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FHJSVXBPSVMTNN-XTRINIPFSA-M. The full InChI is InChI=1S/C33H25ClN4O11S.Na/c1-15-14-50-30-23(29(42)38(30)24(15)31(43)44)36-27(40)22(16-8-4-3-5-9-16)35-26(39)17-10-6-12-19(21(17)34)37-28(41)18-11-7-13-20(48-33(46)47-2)25(18)49-32(37)45;/h3-13,22-23,30H,14H2,1-2H3,(H,35,39)(H,36,40)(H,43,44);/q;+1/p-1/t22-,23-,30-;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 743.08 g/mol, XLogP of -1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-7-[[(2R)-2-[[2-chloro-3-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)benzoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23679114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).