(6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H26N8O7S3 — CID 54554049

About (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54554049) has the molecular formula C21H26N8O7S3 and a molecular weight of 598.69 g/mol. Its IUPAC name is (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54554049
• Molecular Formula: C21H26N8O7S3
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.11
• IUPAC Name: (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CS(=O)(=O)NCCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccc(CO)cc3)[C@@H]2SC1
• InChI: InChI=1S/C21H26N8O7S3/c1-39(35,36)23-7-6-13(38-21-25-27-28-26-21)12-9-37-19-15(18(32)29(19)16(12)20(33)34)24-17(31)14(22)11-4-2-10(8-30)3-5-11/h2-5,13-15,19,23,30H,6-9,22H2,1H3,(H,24,31)(H,33,34)(H,25,26,27,28)/t13?,14?,15-,19+/m1/s1
• InChIKey: ZLXWJWIYEHBTLJ-FMXGKWINSA-N
• XLogP: -1.47
• TPSA: 233.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54554049) is (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CS(=O)(=O)NCCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)c3ccc(CO)cc3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZLXWJWIYEHBTLJ-FMXGKWINSA-N. The full InChI is InChI=1S/C21H26N8O7S3/c1-39(35,36)23-7-6-13(38-21-25-27-28-26-21)12-9-37-19-15(18(32)29(19)16(12)20(33)34)24-17(31)14(22)11-4-2-10(8-30)3-5-11/h2-5,13-15,19,23,30H,6-9,22H2,1H3,(H,24,31)(H,33,34)(H,25,26,27,28)/t13?,14?,15-,19+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 598.69 g/mol, XLogP of -1.47, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54554049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).