sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C28H25N4NaO11S — CID 23679112

About sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23679112) has the molecular formula C28H25N4NaO11S and a molecular weight of 648.58 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23679112
• Molecular Formula: C28H25N4NaO11S
• Molecular Weight: 648.58 g/mol
• Exact Mass: 648.11
• IUPAC Name: sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC(=O)Oc1cccc2c(=O)n(CC(=O)N[C@@H](C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])c3ccccc3)c(=O)oc12.[Na+]
• InChI: InChI=1S/C28H26N4O11S.Na/c1-28(2)20(25(37)38)32-23(36)18(24(32)44-28)30-21(34)17(13-8-5-4-6-9-13)29-16(33)12-31-22(35)14-10-7-11-15(42-27(40)41-3)19(14)43-26(31)39;/h4-11,17-18,20,24H,12H2,1-3H3,(H,29,33)(H,30,34)(H,37,38);/q;+1/p-1/t17-,18-,20+,24-;/m1./s1
• InChIKey: QCKINWVPFRANEO-BBFUHWPQSA-M
• XLogP: -3.74
• TPSA: 206.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.58
LogP ≤ 5	-3.74
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 (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23679112) is sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)Oc1cccc2c(=O)n(CC(=O)N[C@@H](C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)[O-])c3ccccc3)c(=O)oc12.[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is QCKINWVPFRANEO-BBFUHWPQSA-M. The full InChI is InChI=1S/C28H26N4O11S.Na/c1-28(2)20(25(37)38)32-23(36)18(24(32)44-28)30-21(34)17(13-8-5-4-6-9-13)29-16(33)12-31-22(35)14-10-7-11-15(42-27(40)41-3)19(14)43-26(31)39;/h4-11,17-18,20,24H,12H2,1-3H3,(H,29,33)(H,30,34)(H,37,38);/q;+1/p-1/t17-,18-,20+,24-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 648.58 g/mol, XLogP of -3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-[[(2R)-2-[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23679112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).