(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H19N9O7S2 — CID 70548481

About (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70548481) has the molecular formula C21H19N9O7S2 and a molecular weight of 573.57 g/mol. Its IUPAC name is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70548481
• Molecular Formula: C21H19N9O7S2
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.08
• IUPAC Name: (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)c3no[nH]c3=O)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C21H19N9O7S2/c1-29-21(24-27-28-29)39-8-10-7-38-19-13(18(34)30(19)14(10)20(35)36)23-15(31)11(9-5-3-2-4-6-9)22-16(32)12-17(33)26-37-25-12/h2-6,11,13,19H,7-8H2,1H3,(H,22,32)(H,23,31)(H,26,33)(H,35,36)/t11?,13?,19-/m1/s1
• InChIKey: ASFPWDOBUIDGMC-AEJUQJIYSA-N
• XLogP: -1.11
• TPSA: 218.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70548481) is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)c3no[nH]c3=O)c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ASFPWDOBUIDGMC-AEJUQJIYSA-N. The full InChI is InChI=1S/C21H19N9O7S2/c1-29-21(24-27-28-29)39-8-10-7-38-19-13(18(34)30(19)14(10)20(35)36)23-15(31)11(9-5-3-2-4-6-9)22-16(32)12-17(33)26-37-25-12/h2-6,11,13,19H,7-8H2,1H3,(H,22,32)(H,23,31)(H,26,33)(H,35,36)/t11?,13?,19-/m1/s1.

What are the key properties of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 573.57 g/mol, XLogP of -1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70548481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).