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

C29H28N4O7S — CID 54072530

About 6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-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-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54072530) has the molecular formula C29H28N4O7S and a molecular weight of 576.63 g/mol. Its IUPAC name is 6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-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-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54072530
• Molecular Formula: C29H28N4O7S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.17
• IUPAC Name: 6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COc1cc2c3c(c1)c(=O)c(C(=O)NC(C(=O)NC1C(=O)N4C1SC(C)(C)C4C(=O)O)c1ccccc1)cn3CC2
• InChI: InChI=1S/C29H28N4O7S/c1-29(2)23(28(38)39)33-26(37)20(27(33)41-29)31-25(36)19(14-7-5-4-6-8-14)30-24(35)18-13-32-10-9-15-11-16(40-3)12-17(21(15)32)22(18)34/h4-8,11-13,19-20,23,27H,9-10H2,1-3H3,(H,30,35)(H,31,36)(H,38,39)
• InChIKey: MHLHXVHZKYUYBR-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 147.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-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-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54072530) is 6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-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-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-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-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1cc2c3c(c1)c(=O)c(C(=O)NC(C(=O)NC1C(=O)N4C1SC(C)(C)C4C(=O)O)c1ccccc1)cn3CC2.

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

The InChIKey is MHLHXVHZKYUYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O7S/c1-29(2)23(28(38)39)33-26(37)20(27(33)41-29)31-25(36)19(14-7-5-4-6-8-14)30-24(35)18-13-32-10-9-15-11-16(40-3)12-17(21(15)32)22(18)34/h4-8,11-13,19-20,23,27H,9-10H2,1-3H3,(H,30,35)(H,31,36)(H,38,39).

What are the key properties of 6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-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-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-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 576.63 g/mol, XLogP of 1.67, 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-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-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 54072530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).