(6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H24N4O10S — CID 22818376

About (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22818376) has the molecular formula C26H24N4O10S and a molecular weight of 584.56 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22818376
• Molecular Formula: C26H24N4O10S
• Molecular Weight: 584.56 g/mol
• Exact Mass: 584.12
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)NC(=O)c3ccc(O)c(O)c3)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C26H24N4O10S/c1-12(31)40-10-15-11-41-24-19(23(36)30(24)20(15)25(37)38)27-22(35)18(13-5-3-2-4-6-13)28-26(39)29-21(34)14-7-8-16(32)17(33)9-14/h2-9,18-19,24,32-33H,10-11H2,1H3,(H,27,35)(H,37,38)(H2,28,29,34,39)/t18?,19?,24-/m0/s1
• InChIKey: HNKLGTQDBIHJKO-MORLXBONSA-N
• XLogP: 0.58
• TPSA: 211.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22818376) is (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)NC(=O)c3ccc(O)c(O)c3)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HNKLGTQDBIHJKO-MORLXBONSA-N. The full InChI is InChI=1S/C26H24N4O10S/c1-12(31)40-10-15-11-41-24-19(23(36)30(24)20(15)25(37)38)27-22(35)18(13-5-3-2-4-6-13)28-26(39)29-21(34)14-7-8-16(32)17(33)9-14/h2-9,18-19,24,32-33H,10-11H2,1H3,(H,27,35)(H,37,38)(H2,28,29,34,39)/t18?,19?,24-/m0/s1.

What are the key properties of (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 584.56 g/mol, XLogP of 0.58, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-[[2-[(3,4-dihydroxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22818376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).