(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N5O4S2 — CID 54030217

About (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54030217) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-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-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54030217
• Molecular Formula: C21H23N5O4S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.12
• IUPAC Name: (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccccc4)[C@@H]3SC2)[nH]c1C
• InChI: InChI=1S/C21H23N5O4S2/c1-10-11(2)24-21(23-10)32-9-13-8-31-19-15(18(28)26(19)16(13)20(29)30)25-17(27)14(22)12-6-4-3-5-7-12/h3-7,14-15,19H,8-9,22H2,1-2H3,(H,23,24)(H,25,27)(H,29,30)/t14?,15?,19-/m0/s1
• InChIKey: LFBFZVRLACEZDJ-ZOJXTTQQSA-N
• XLogP: 1.56
• TPSA: 141.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	1.56
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-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-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-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54030217) is (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-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-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-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-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N)c4ccccc4)[C@@H]3SC2)[nH]c1C.

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

The InChIKey is LFBFZVRLACEZDJ-ZOJXTTQQSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c1-10-11(2)24-21(23-10)32-9-13-8-31-19-15(18(28)26(19)16(13)20(29)30)25-17(27)14(22)12-6-4-3-5-7-12/h3-7,14-15,19H,8-9,22H2,1-2H3,(H,23,24)(H,25,27)(H,29,30)/t14?,15?,19-/m0/s1.

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

(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 473.58 g/mol, XLogP of 1.56, 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-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54030217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).