(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19ClN4O6S — CID 51473456

About (6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 51473456) has the molecular formula C17H19ClN4O6S and a molecular weight of 442.88 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 51473456
• Molecular Formula: C17H19ClN4O6S
• Molecular Weight: 442.88 g/mol
• Exact Mass: 442.07
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]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@H](C)Cn3cc(Cl)cn3)[C@H]2SC1
• InChI: InChI=1S/C17H19ClN4O6S/c1-8(4-21-5-11(18)3-19-21)14(24)20-12-15(25)22-13(17(26)27)10(6-28-9(2)23)7-29-16(12)22/h3,5,8,12,16H,4,6-7H2,1-2H3,(H,20,24)(H,26,27)/t8-,12+,16-/m1/s1
• InChIKey: VPIBZGSOORZASO-JIYNIHLBSA-N
• XLogP: 0.47
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.88
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 51473456) is (6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]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@H](C)Cn3cc(Cl)cn3)[C@H]2SC1.

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

The InChIKey is VPIBZGSOORZASO-JIYNIHLBSA-N. The full InChI is InChI=1S/C17H19ClN4O6S/c1-8(4-21-5-11(18)3-19-21)14(24)20-12-15(25)22-13(17(26)27)10(6-28-9(2)23)7-29-16(12)22/h3,5,8,12,16H,4,6-7H2,1-2H3,(H,20,24)(H,26,27)/t8-,12+,16-/m1/s1.

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

(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 442.88 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 51473456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).