(6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C26H27N5O4S2 — CID 67715172

About (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67715172) has the molecular formula C26H27N5O4S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67715172
• Molecular Formula: C26H27N5O4S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.15
• IUPAC Name: (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: NCCc1ccccc1CC(=O)N[C@@H]1C(=O)N2CC(Sc3ccnn3-c3ccccc3)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C26H27N5O4S2/c27-12-10-17-6-4-5-7-18(17)14-20(32)29-22-23(33)30-15-26(25(34)35,16-36-24(22)30)37-21-11-13-28-31(21)19-8-2-1-3-9-19/h1-9,11,13,22,24H,10,12,14-16,27H2,(H,29,32)(H,34,35)/t22-,24-,26?/m1/s1
• InChIKey: ZTUPBCLSRCCPLX-DXCPIXMJSA-N
• XLogP: 1.93
• TPSA: 130.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67715172) is (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NCCc1ccccc1CC(=O)N[C@@H]1C(=O)N2CC(Sc3ccnn3-c3ccccc3)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is ZTUPBCLSRCCPLX-DXCPIXMJSA-N. The full InChI is InChI=1S/C26H27N5O4S2/c27-12-10-17-6-4-5-7-18(17)14-20(32)29-22-23(33)30-15-26(25(34)35,16-36-24(22)30)37-21-11-13-28-31(21)19-8-2-1-3-9-19/h1-9,11,13,22,24H,10,12,14-16,27H2,(H,29,32)(H,34,35)/t22-,24-,26?/m1/s1.

What are the key properties of (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 537.67 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-[2-(2-aminoethyl)phenyl]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67715172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).