(6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H16N6O6S2 — CID 70265590

About (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70265590) has the molecular formula C18H16N6O6S2 and a molecular weight of 476.50 g/mol. Its IUPAC name is (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70265590
• Molecular Formula: C18H16N6O6S2
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.06
• IUPAC Name: (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)Cn1nnnc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C18H16N6O6S2/c25-11(6-9-4-2-1-3-5-9)19-13-15(28)24-14(17(29)30)10(8-31-16(13)24)32-18-20-21-22-23(18)7-12(26)27/h1-5,13,16H,6-8H2,(H,19,25)(H,26,27)(H,29,30)/t13-,16-/m1/s1
• InChIKey: UACLFFLRHVBBRJ-CZUORRHYSA-N
• XLogP: -0.21
• TPSA: 167.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70265590) is (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)Cn1nnnc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UACLFFLRHVBBRJ-CZUORRHYSA-N. The full InChI is InChI=1S/C18H16N6O6S2/c25-11(6-9-4-2-1-3-5-9)19-13-15(28)24-14(17(29)30)10(8-31-16(13)24)32-18-20-21-22-23(18)7-12(26)27/h1-5,13,16H,6-8H2,(H,19,25)(H,26,27)(H,29,30)/t13-,16-/m1/s1.

What are the key properties of (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 476.50 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70265590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).