6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C28H28N4O7S — CID 71466719

About 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 71466719) has the molecular formula C28H28N4O7S and a molecular weight of 564.62 g/mol. Its IUPAC name is 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 71466719
• Molecular Formula: C28H28N4O7S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.17
• IUPAC Name: 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COc1ccc2c(c1)cc(C(=O)NC(C(=O)NC1C(=O)N3C1SC(C)(C)C3C(=O)O)c1ccccc1)c(=O)n2C
• InChI: InChI=1S/C28H28N4O7S/c1-28(2)21(27(37)38)32-25(36)20(26(32)40-28)30-23(34)19(14-8-6-5-7-9-14)29-22(33)17-13-15-12-16(39-4)10-11-18(15)31(3)24(17)35/h5-13,19-21,26H,1-4H3,(H,29,33)(H,30,34)(H,37,38)
• InChIKey: QLVSQDGVOXJKPP-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 147.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 71466719) is 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccc2c(c1)cc(C(=O)NC(C(=O)NC1C(=O)N3C1SC(C)(C)C3C(=O)O)c1ccccc1)c(=O)n2C.

What is the InChIKey of 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is QLVSQDGVOXJKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7S/c1-28(2)21(27(37)38)32-25(36)20(26(32)40-28)30-23(34)19(14-8-6-5-7-9-14)29-22(33)17-13-15-12-16(39-4)10-11-18(15)31(3)24(17)35/h5-13,19-21,26H,1-4H3,(H,29,33)(H,30,34)(H,37,38).

What are the key properties of 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 564.62 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 71466719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).