(6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H24N8O8S3 — CID 88789786

About (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88789786) has the molecular formula C20H24N8O8S3 and a molecular weight of 600.66 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88789786
• Molecular Formula: C20H24N8O8S3
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.09
• IUPAC Name: (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C(CCNS(=O)(=O)O)Sc3nn[nH]n3)CS[C@@H]12)c1cccc(CO)c1
• InChI: InChI=1S/C20H24N8O8S3/c21-13(10-3-1-2-9(6-10)7-29)16(30)23-14-17(31)28-15(19(32)33)11(8-37-18(14)28)12(4-5-22-39(34,35)36)38-20-24-26-27-25-20/h1-3,6,12-14,18,22,29H,4-5,7-8,21H2,(H,23,30)(H,32,33)(H,34,35,36)(H,24,25,26,27)/t12?,13?,14?,18-/m0/s1
• InChIKey: HGGNDSCSSJYZCI-BSDJWHMQSA-N
• XLogP: -1.63
• TPSA: 253.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88789786) is (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C(CCNS(=O)(=O)O)Sc3nn[nH]n3)CS[C@@H]12)c1cccc(CO)c1.

What is the InChIKey of (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HGGNDSCSSJYZCI-BSDJWHMQSA-N. The full InChI is InChI=1S/C20H24N8O8S3/c21-13(10-3-1-2-9(6-10)7-29)16(30)23-14-17(31)28-15(19(32)33)11(8-37-18(14)28)12(4-5-22-39(34,35)36)38-20-24-26-27-25-20/h1-3,6,12-14,18,22,29H,4-5,7-8,21H2,(H,23,30)(H,32,33)(H,34,35,36)(H,24,25,26,27)/t12?,13?,14?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 600.66 g/mol, XLogP of -1.63, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88789786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).