(6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H25N3O10S — CID 14071740

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

(6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14071740) has the molecular formula C23H25N3O10S and a molecular weight of 535.53 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14071740
• Molecular Formula: C23H25N3O10S
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.13
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]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)CCC[C@@H](NC(=O)Oc3ccccc3)C(=O)O)[C@H]2SC1
• InChI: InChI=1S/C23H25N3O10S/c1-12(27)35-10-13-11-37-20-17(19(29)26(20)18(13)22(32)33)25-16(28)9-5-8-15(21(30)31)24-23(34)36-14-6-3-2-4-7-14/h2-4,6-7,15,17,20H,5,8-11H2,1H3,(H,24,34)(H,25,28)(H,30,31)(H,32,33)/t15-,17?,20-/m1/s1
• InChIKey: XARIHKAYVOFOFD-QMBUQHDCSA-N
• XLogP: 0.70
• TPSA: 188.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14071740) is (6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]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)CCC[C@@H](NC(=O)Oc3ccccc3)C(=O)O)[C@H]2SC1.

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

The InChIKey is XARIHKAYVOFOFD-QMBUQHDCSA-N. The full InChI is InChI=1S/C23H25N3O10S/c1-12(27)35-10-13-11-37-20-17(19(29)26(20)18(13)22(32)33)25-16(28)9-5-8-15(21(30)31)24-23(34)36-14-6-3-2-4-7-14/h2-4,6-7,15,17,20H,5,8-11H2,1H3,(H,24,34)(H,25,28)(H,30,31)(H,32,33)/t15-,17?,20-/m1/s1.

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

(6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 535.53 g/mol, XLogP of 0.70, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-[[(5R)-5-carboxy-5-(phenoxycarbonylamino)pentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14071740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).