(6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H22N4O7S2 — CID 154047700

About (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154047700) has the molecular formula C18H22N4O7S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154047700
• Molecular Formula: C18H22N4O7S2
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.09
• IUPAC Name: (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1
• InChI: InChI=1S/C18H22N4O7S2/c1-29-7-10-8-30-17-13(16(24)22(17)14(10)18(25)26)20-15(23)12(19)9-4-3-5-11(6-9)21-31(2,27)28/h3-6,12-13,17,21H,7-8,19H2,1-2H3,(H,20,23)(H,25,26)/t12-,13?,17-/m1/s1
• InChIKey: OPAVETYJKUTZLM-HTCLMOQTSA-N
• XLogP: -0.56
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154047700) is (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3cccc(NS(C)(=O)=O)c3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OPAVETYJKUTZLM-HTCLMOQTSA-N. The full InChI is InChI=1S/C18H22N4O7S2/c1-29-7-10-8-30-17-13(16(24)22(17)14(10)18(25)26)20-15(23)12(19)9-4-3-5-11(6-9)21-31(2,27)28/h3-6,12-13,17,21H,7-8,19H2,1-2H3,(H,20,23)(H,25,26)/t12-,13?,17-/m1/s1.

What are the key properties of (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154047700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).