(6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H24N8O6S3 — CID 70600131

About (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70600131) has the molecular formula C20H24N8O6S3 and a molecular weight of 568.66 g/mol. Its IUPAC name is (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70600131
• Molecular Formula: C20H24N8O6S3
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.10
• IUPAC Name: (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@H]12
• InChI: InChI=1S/C20H24N8O6S3/c21-8-12-4-2-1-3-11(12)7-14(29)23-15-17(30)28-16(19(31)32)13(9-35-18(15)28)10-36-20-24-25-26-27(20)5-6-37(22,33)34/h1-4,15,18H,5-10,21H2,(H,23,29)(H,31,32)(H2,22,33,34)/t15?,18-/m1/s1
• InChIKey: OMPWLHWBZPTBAI-KPMSDPLLSA-N
• XLogP: -1.51
• TPSA: 216.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70600131) is (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@H]12.

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

The InChIKey is OMPWLHWBZPTBAI-KPMSDPLLSA-N. The full InChI is InChI=1S/C20H24N8O6S3/c21-8-12-4-2-1-3-11(12)7-14(29)23-15-17(30)28-16(19(31)32)13(9-35-18(15)28)10-36-20-24-25-26-27(20)5-6-37(22,33)34/h1-4,15,18H,5-10,21H2,(H,23,29)(H,31,32)(H2,22,33,34)/t15?,18-/m1/s1.

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

(6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 568.66 g/mol, XLogP of -1.51, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70600131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).