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

C28H28N4O10S — CID 22812724

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

(2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22812724) has the molecular formula C28H28N4O10S and a molecular weight of 612.62 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 22812724
• Molecular Formula: C28H28N4O10S
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.15
• IUPAC Name: (2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(=O)Oc1ccc(C(=O)NC(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc1OC(C)=O
• InChI: InChI=1S/C28H28N4O10S/c1-13(33)41-17-11-10-16(12-18(17)42-14(2)34)22(35)31-27(40)30-19(15-8-6-5-7-9-15)23(36)29-20-24(37)32-21(26(38)39)28(3,4)43-25(20)32/h5-12,19-21,25H,1-4H3,(H,29,36)(H,38,39)(H2,30,31,35,40)/t19?,20-,21+,25-/m1/s1
• InChIKey: QNASUWBFIGRFDZ-DPMWEKHOSA-N
• XLogP: 1.35
• TPSA: 197.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22812724) is (2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-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 (2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(=O)Oc1ccc(C(=O)NC(=O)NC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc1OC(C)=O.

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

The InChIKey is QNASUWBFIGRFDZ-DPMWEKHOSA-N. The full InChI is InChI=1S/C28H28N4O10S/c1-13(33)41-17-11-10-16(12-18(17)42-14(2)34)22(35)31-27(40)30-19(15-8-6-5-7-9-15)23(36)29-20-24(37)32-21(26(38)39)28(3,4)43-25(20)32/h5-12,19-21,25H,1-4H3,(H,29,36)(H,38,39)(H2,30,31,35,40)/t19?,20-,21+,25-/m1/s1.

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

(2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 612.62 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22812724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).