(6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H19N7O4S2 — CID 90673407

About (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90673407) has the molecular formula C20H19N7O4S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90673407
• Molecular Formula: C20H19N7O4S2
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.09
• IUPAC Name: (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ccc4ccccc43)[C@H]2SC1
• InChI: InChI=1S/C20H19N7O4S2/c1-25-20(22-23-24-25)33-10-12-9-32-18-15(17(29)27(18)16(12)19(30)31)21-14(28)8-26-7-6-11-4-2-3-5-13(11)26/h2-7,15,18H,8-10H2,1H3,(H,21,28)(H,30,31)/t15-,18-/m1/s1
• InChIKey: XJDUEJOWOMCEMN-CRAIPNDOSA-N
• XLogP: 0.70
• TPSA: 135.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90673407) is (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3ccc4ccccc43)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XJDUEJOWOMCEMN-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H19N7O4S2/c1-25-20(22-23-24-25)33-10-12-9-32-18-15(17(29)27(18)16(12)19(30)31)21-14(28)8-26-7-6-11-4-2-3-5-13(11)26/h2-7,15,18H,8-10H2,1H3,(H,21,28)(H,30,31)/t15-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 485.55 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90673407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).