(6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H25N3O9S — CID 12877785

About (6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 12877785) has the molecular formula C23H25N3O9S and a molecular weight of 519.53 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)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-[(5-benzamido-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 12877785
• Molecular Formula: C23H25N3O9S
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.13
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)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)CCCC(NC(=O)c3ccccc3)C(=O)O)[C@H]2SC1
• InChI: InChI=1S/C23H25N3O9S/c1-12(27)35-10-14-11-36-21-17(20(30)26(21)18(14)23(33)34)25-16(28)9-5-8-15(22(31)32)24-19(29)13-6-3-2-4-7-13/h2-4,6-7,15,17,21H,5,8-11H2,1H3,(H,24,29)(H,25,28)(H,31,32)(H,33,34)/t15?,17-,21-/m1/s1
• InChIKey: ILVBPUBRNUUJQG-NZAAYYPMSA-N
• XLogP: 0.34
• TPSA: 179.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)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-[(5-benzamido-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 12877785) is (6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)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-[(5-benzamido-5-carboxypentanoyl)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-[(5-benzamido-5-carboxypentanoyl)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)CCCC(NC(=O)c3ccccc3)C(=O)O)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ILVBPUBRNUUJQG-NZAAYYPMSA-N. The full InChI is InChI=1S/C23H25N3O9S/c1-12(27)35-10-14-11-36-21-17(20(30)26(21)18(14)23(33)34)25-16(28)9-5-8-15(22(31)32)24-19(29)13-6-3-2-4-7-13/h2-4,6-7,15,17,21H,5,8-11H2,1H3,(H,24,29)(H,25,28)(H,31,32)(H,33,34)/t15?,17-,21-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 519.53 g/mol, XLogP of 0.34, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[(5-benzamido-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 12877785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).