(6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H29N3O8S — CID 22808217

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22808217) has the molecular formula C24H29N3O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]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-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22808217
• Molecular Formula: C24H29N3O8S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.17
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]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)Cc3cccc(CNC(=O)OC(C)(C)C)c3)[C@H]2SC1
• InChI: InChI=1S/C24H29N3O8S/c1-13(28)34-11-16-12-36-21-18(20(30)27(21)19(16)22(31)32)26-17(29)9-14-6-5-7-15(8-14)10-25-23(33)35-24(2,3)4/h5-8,18,21H,9-12H2,1-4H3,(H,25,33)(H,26,29)(H,31,32)/t18-,21-/m1/s1
• InChIKey: WEGBXXLSDBVENE-WIYYLYMNSA-N
• XLogP: 1.56
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]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-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22808217) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]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-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]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-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]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)Cc3cccc(CNC(=O)OC(C)(C)C)c3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WEGBXXLSDBVENE-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H29N3O8S/c1-13(28)34-11-16-12-36-21-18(20(30)27(21)19(16)22(31)32)26-17(29)9-14-6-5-7-15(8-14)10-25-23(33)35-24(2,3)4/h5-8,18,21H,9-12H2,1-4H3,(H,25,33)(H,26,29)(H,31,32)/t18-,21-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 519.58 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22808217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).