3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C28H26N4O6S — CID 12911902

About 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 12911902) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 12911902
• Molecular Formula: C28H26N4O6S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.16
• IUPAC Name: 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)SC2C(NC(=O)[C@H](NC(=O)c3cn4c5c(cccc5c3=O)CC4)c3ccccc3)C(=O)N2C1C(=O)O
• InChI: InChI=1S/C28H26N4O6S/c1-28(2)22(27(37)38)32-25(36)19(26(32)39-28)30-24(35)18(14-7-4-3-5-8-14)29-23(34)17-13-31-12-11-15-9-6-10-16(20(15)31)21(17)33/h3-10,13,18-19,22,26H,11-12H2,1-2H3,(H,29,34)(H,30,35)(H,37,38)/t18-,19?,22?,26?/m1/s1
• InChIKey: ZAVGQPPBXXTJFD-KGDHMSRVSA-N
• XLogP: 1.66
• TPSA: 137.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 12911902) is 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)[C@H](NC(=O)c3cn4c5c(cccc5c3=O)CC4)c3ccccc3)C(=O)N2C1C(=O)O.

What is the InChIKey of 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is ZAVGQPPBXXTJFD-KGDHMSRVSA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-28(2)22(27(37)38)32-25(36)19(26(32)39-28)30-24(35)18(14-7-4-3-5-8-14)29-23(34)17-13-31-12-11-15-9-6-10-16(20(15)31)21(17)33/h3-10,13,18-19,22,26H,11-12H2,1-2H3,(H,29,34)(H,30,35)(H,37,38)/t18-,19?,22?,26?/m1/s1.

What are the key properties of 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 546.61 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 12911902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).