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

C22H21N9O5S3 — CID 88750937

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

(6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88750937) has the molecular formula C22H21N9O5S3 and a molecular weight of 587.67 g/mol. Its IUPAC name is (6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]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)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88750937
• Molecular Formula: C22H21N9O5S3
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.08
• IUPAC Name: (6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]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(NC(=O)C(NC(=O)c3csc(N)n3)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C22H21N9O5S3/c1-30-22(27-28-29-30)39-8-11-7-37-19-14(18(34)31(19)15(11)20(35)36)26-17(33)13(10-5-3-2-4-6-10)25-16(32)12-9-38-21(23)24-12/h2-6,9,13-14,19H,7-8H2,1H3,(H2,23,24)(H,25,32)(H,26,33)(H,35,36)/t13?,14?,19-/m1/s1
• InChIKey: PPYFCRNYJONDHU-SVGDTCPJSA-N
• XLogP: 0.25
• TPSA: 198.32 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	587.67
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]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)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88750937) is (6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]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)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]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)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]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(NC(=O)C(NC(=O)c3csc(N)n3)c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]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 PPYFCRNYJONDHU-SVGDTCPJSA-N. The full InChI is InChI=1S/C22H21N9O5S3/c1-30-22(27-28-29-30)39-8-11-7-37-19-14(18(34)31(19)15(11)20(35)36)26-17(33)13(10-5-3-2-4-6-10)25-16(32)12-9-38-21(23)24-12/h2-6,9,13-14,19H,7-8H2,1H3,(H2,23,24)(H,25,32)(H,26,33)(H,35,36)/t13?,14?,19-/m1/s1.

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

(6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]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 587.67 g/mol, XLogP of 0.25, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]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 88750937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).