(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21N5O4S2 — CID 54550627

About (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54550627) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54550627
• Molecular Formula: C20H21N5O4S2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.10
• IUPAC Name: (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(Sc1ncc[nH]1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C20H21N5O4S2/c1-10(31-20-22-7-8-23-20)12-9-30-18-14(17(27)25(18)15(12)19(28)29)24-16(26)13(21)11-5-3-2-4-6-11/h2-8,10,13-14,18H,9,21H2,1H3,(H,22,23)(H,24,26)(H,28,29)/t10?,13?,14?,18-/m0/s1
• InChIKey: ZJQNCQQTZBTOER-NFTXAFMHSA-N
• XLogP: 1.33
• TPSA: 141.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54550627) is (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(Sc1ncc[nH]1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZJQNCQQTZBTOER-NFTXAFMHSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-10(31-20-22-7-8-23-20)12-9-30-18-14(17(27)25(18)15(12)19(28)29)24-16(26)13(21)11-5-3-2-4-6-11/h2-8,10,13-14,18H,9,21H2,1H3,(H,22,23)(H,24,26)(H,28,29)/t10?,13?,14?,18-/m0/s1.

What are the key properties of (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54550627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).