(6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H26N4O8S — CID 14488842

About (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14488842) has the molecular formula C28H26N4O8S and a molecular weight of 578.60 g/mol. Its IUPAC name is (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14488842
• Molecular Formula: C28H26N4O8S
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.15
• IUPAC Name: (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)c(=O)c2ccc(C)nc21
• InChI: InChI=1S/C28H26N4O8S/c1-3-31-11-19(23(34)18-10-9-15(2)29-24(18)31)28(38)40-12-16-14-41-26-21(25(35)32(26)22(16)27(36)37)30-20(33)13-39-17-7-5-4-6-8-17/h4-11,21,26H,3,12-14H2,1-2H3,(H,30,33)(H,36,37)/t21-,26-/m1/s1
• InChIKey: IWWIUQAVUVCCJD-QFQXNSOFSA-N
• XLogP: 1.70
• TPSA: 157.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14488842) is (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)c(=O)c2ccc(C)nc21.

What is the InChIKey of (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IWWIUQAVUVCCJD-QFQXNSOFSA-N. The full InChI is InChI=1S/C28H26N4O8S/c1-3-31-11-19(23(34)18-10-9-15(2)29-24(18)31)28(38)40-12-16-14-41-26-21(25(35)32(26)22(16)27(36)37)30-20(33)13-39-17-7-5-4-6-8-17/h4-11,21,26H,3,12-14H2,1-2H3,(H,30,33)(H,36,37)/t21-,26-/m1/s1.

What are the key properties of (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 578.60 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14488842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).