(6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H25N7O7S3 — CID 22804223

About (6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22804223) has the molecular formula C21H25N7O7S3 and a molecular weight of 583.67 g/mol. Its IUPAC name is (6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22804223
• Molecular Formula: C21H25N7O7S3
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.10
• IUPAC Name: (6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCS(=O)(=O)NCCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(O)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C21H25N7O7S3/c1-2-38(34,35)22-9-8-13(37-21-24-26-27-25-21)12-10-36-19-14(18(31)28(19)15(12)20(32)33)23-17(30)16(29)11-6-4-3-5-7-11/h3-7,13-14,16,19,22,29H,2,8-10H2,1H3,(H,23,30)(H,32,33)(H,24,25,26,27)/t13?,14-,16?,19+/m1/s1
• InChIKey: BHIREEFNFBNWJA-YZDDWBCUSA-N
• XLogP: -0.54
• TPSA: 207.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22804223) is (6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCS(=O)(=O)NCCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(O)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BHIREEFNFBNWJA-YZDDWBCUSA-N. The full InChI is InChI=1S/C21H25N7O7S3/c1-2-38(34,35)22-9-8-13(37-21-24-26-27-25-21)12-10-36-19-14(18(31)28(19)15(12)20(32)33)23-17(30)16(29)11-6-4-3-5-7-11/h3-7,13-14,16,19,22,29H,2,8-10H2,1H3,(H,23,30)(H,32,33)(H,24,25,26,27)/t13?,14-,16?,19+/m1/s1.

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

(6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 583.67 g/mol, XLogP of -0.54, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22804223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).