(6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H26N6O9S — CID 22800396

About (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22800396) has the molecular formula C22H26N6O9S and a molecular weight of 550.55 g/mol. Its IUPAC name is (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22800396
• Molecular Formula: C22H26N6O9S
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.15
• IUPAC Name: (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)N(C)C(=O)NC)c3cccc(O)c3)[C@@H]2SC1
• InChI: InChI=1S/C22H26N6O9S/c1-23-20(34)27(3)21(35)26-13(10-5-4-6-12(29)7-10)16(30)25-14-17(31)28-15(19(32)33)11(9-38-18(14)28)8-37-22(36)24-2/h4-7,13-14,18,29H,8-9H2,1-3H3,(H,23,34)(H,24,36)(H,25,30)(H,26,35)(H,32,33)/t13?,14?,18-/m0/s1
• InChIKey: FOUREMQAQQXTER-JRSKDTKFSA-N
• XLogP: -0.49
• TPSA: 206.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22800396) is (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)N(C)C(=O)NC)c3cccc(O)c3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FOUREMQAQQXTER-JRSKDTKFSA-N. The full InChI is InChI=1S/C22H26N6O9S/c1-23-20(34)27(3)21(35)26-13(10-5-4-6-12(29)7-10)16(30)25-14-17(31)28-15(19(32)33)11(9-38-18(14)28)8-37-22(36)24-2/h4-7,13-14,18,29H,8-9H2,1-3H3,(H,23,34)(H,24,36)(H,25,30)(H,26,35)(H,32,33)/t13?,14?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 550.55 g/mol, XLogP of -0.49, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(3-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22800396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).