(6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H24N4O9S — CID 54417020

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54417020) has the molecular formula C25H24N4O9S and a molecular weight of 556.55 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54417020
• Molecular Formula: C25H24N4O9S
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.13
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]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@@H](NC(=O)C(NC(=O)c3c[nH]ccc3=O)c3ccc(CO)cc3)[C@H]2SC1
• InChI: InChI=1S/C25H24N4O9S/c1-12(31)38-10-15-11-39-24-19(23(35)29(24)20(15)25(36)37)28-22(34)18(14-4-2-13(9-30)3-5-14)27-21(33)16-8-26-7-6-17(16)32/h2-8,18-19,24,30H,9-11H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,36,37)/t18?,19-,24-/m1/s1
• InChIKey: VYEDKUODNZWYIP-WODSDCLKSA-N
• XLogP: -0.36
• TPSA: 195.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54417020) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]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@@H](NC(=O)C(NC(=O)c3c[nH]ccc3=O)c3ccc(CO)cc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VYEDKUODNZWYIP-WODSDCLKSA-N. The full InChI is InChI=1S/C25H24N4O9S/c1-12(31)38-10-15-11-39-24-19(23(35)29(24)20(15)25(36)37)28-22(34)18(14-4-2-13(9-30)3-5-14)27-21(33)16-8-26-7-6-17(16)32/h2-8,18-19,24,30H,9-11H2,1H3,(H,26,32)(H,27,33)(H,28,34)(H,36,37)/t18?,19-,24-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 556.55 g/mol, XLogP of -0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54417020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).