(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H20N8O5S3 — CID 70578524

About (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70578524) has the molecular formula C19H20N8O5S3 and a molecular weight of 536.62 g/mol. Its IUPAC name is (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70578524
• Molecular Formula: C19H20N8O5S3
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.07
• IUPAC Name: (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3cccnc3)[C@H]2SC1
• InChI: InChI=1S/C19H20N8O5S3/c20-12(28)3-5-26-19(23-24-25-26)35-8-10-7-34-17-14(16(30)27(17)15(10)18(31)32)22-13(29)9-33-11-2-1-4-21-6-11/h1-2,4,6,14,17H,3,5,7-9H2,(H2,20,28)(H,22,29)(H,31,32)/t14?,17-/m1/s1
• InChIKey: KONBSXICSZCOOQ-FBMWCMRBSA-N
• XLogP: -0.43
• TPSA: 186.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70578524) is (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3cccnc3)[C@H]2SC1.

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

The InChIKey is KONBSXICSZCOOQ-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H20N8O5S3/c20-12(28)3-5-26-19(23-24-25-26)35-8-10-7-34-17-14(16(30)27(17)15(10)18(31)32)22-13(29)9-33-11-2-1-4-21-6-11/h1-2,4,6,14,17H,3,5,7-9H2,(H2,20,28)(H,22,29)(H,31,32)/t14?,17-/m1/s1.

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

(6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.62 g/mol, XLogP of -0.43, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-pyridin-3-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70578524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).