(2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C24H33N3O6S — CID 70599679

About (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70599679) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70599679
• Molecular Formula: C24H33N3O6S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.21
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
• InChI: InChI=1S/C24H33N3O6S/c1-23(2,3)33-15(28)12-9-13-25-16(14-10-7-6-8-11-14)19(29)26-17-20(30)27-18(22(31)32)24(4,5)34-21(17)27/h6-8,10-11,16-18,21,25H,9,12-13H2,1-5H3,(H,26,29)(H,31,32)/t16?,17-,18+,21-/m1/s1
• InChIKey: QGRBRANWYOGOQB-GKTUAVMOSA-N
• XLogP: 2.07
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70599679) is (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)(C)OC(=O)CCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1.

What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is QGRBRANWYOGOQB-GKTUAVMOSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-23(2,3)33-15(28)12-9-13-25-16(14-10-7-6-8-11-14)19(29)26-17-20(30)27-18(22(31)32)24(4,5)34-21(17)27/h6-8,10-11,16-18,21,25H,9,12-13H2,1-5H3,(H,26,29)(H,31,32)/t16?,17-,18+,21-/m1/s1.

What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 491.61 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-3,3-dimethyl-6-[[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70599679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).