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

C20H23N5O7S — CID 22797733

About (2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]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-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22797733) has the molecular formula C20H23N5O7S and a molecular weight of 477.50 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]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-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 22797733
• Molecular Formula: C20H23N5O7S
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.13
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)CNC(=O)C(N)=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C20H23N5O7S/c1-20(2)13(19(31)32)25-17(30)12(18(25)33-20)24-15(28)11(9-6-4-3-5-7-9)23-10(26)8-22-16(29)14(21)27/h3-7,11-13,18H,8H2,1-2H3,(H2,21,27)(H,22,29)(H,23,26)(H,24,28)(H,31,32)/t11?,12-,13+,18-/m1/s1
• InChIKey: BIDOQUUKMHSXPD-LXQQGXESSA-N
• XLogP: -1.92
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]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-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22797733) is (2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]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-[[2-(oxamoylamino)acetyl]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-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)CNC(=O)C(N)=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.

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

The InChIKey is BIDOQUUKMHSXPD-LXQQGXESSA-N. The full InChI is InChI=1S/C20H23N5O7S/c1-20(2)13(19(31)32)25-17(30)12(18(25)33-20)24-15(28)11(9-6-4-3-5-7-9)23-10(26)8-22-16(29)14(21)27/h3-7,11-13,18H,8H2,1-2H3,(H2,21,27)(H,22,29)(H,23,26)(H,24,28)(H,31,32)/t11?,12-,13+,18-/m1/s1.

What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]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-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 477.50 g/mol, XLogP of -1.92, 7 rotatable bonds, 5 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-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22797733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).