3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C33H36N6O6S — CID 12911897

About 3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 12911897) has the molecular formula C33H36N6O6S and a molecular weight of 644.75 g/mol. Its IUPAC name is 3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-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-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 12911897
• Molecular Formula: C33H36N6O6S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.24
• IUPAC Name: 3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)SC2C(NC(=O)C(NC(=O)c3cn4c5c(c(N6CCNCC6)ccc5c3=O)CCC4)c3ccccc3)C(=O)N2C1C(=O)O
• InChI: InChI=1S/C33H36N6O6S/c1-33(2)27(32(44)45)39-30(43)24(31(39)46-33)36-29(42)23(18-7-4-3-5-8-18)35-28(41)21-17-38-14-6-9-19-22(37-15-12-34-13-16-37)11-10-20(25(19)38)26(21)40/h3-5,7-8,10-11,17,23-24,27,31,34H,6,9,12-16H2,1-2H3,(H,35,41)(H,36,42)(H,44,45)
• InChIKey: JITIKJJTUBDOSH-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 153.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-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-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 12911897) is 3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-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-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-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-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)SC2C(NC(=O)C(NC(=O)c3cn4c5c(c(N6CCNCC6)ccc5c3=O)CCC4)c3ccccc3)C(=O)N2C1C(=O)O.

What is the InChIKey of 3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is JITIKJJTUBDOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O6S/c1-33(2)27(32(44)45)39-30(43)24(31(39)46-33)36-29(42)23(18-7-4-3-5-8-18)35-28(41)21-17-38-14-6-9-19-22(37-15-12-34-13-16-37)11-10-20(25(19)38)26(21)40/h3-5,7-8,10-11,17,23-24,27,31,34H,6,9,12-16H2,1-2H3,(H,35,41)(H,36,42)(H,44,45).

What are the key properties of 3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 644.75 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-7-oxo-6-[[2-[(4-oxo-8-piperazin-1-yl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 12911897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).