(6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide

C29H27N5O9S — CID 70565857

About (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide

(6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide (PubChem CID 70565857) has the molecular formula C29H27N5O9S and a molecular weight of 621.63 g/mol. Its IUPAC name is (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide.

Molecular Properties

• Compound Name: (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide
• PubChem CID: 70565857
• Molecular Formula: C29H27N5O9S
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.15
• IUPAC Name: (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide
• SMILES: O=C(COc1ccccc1[N+](=O)[O-])N[C@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1ccccc1.[OH-]
• InChI: InChI=1S/C29H25N5O8S.H2O/c35-22(16-42-21-12-6-5-11-20(21)34(40)41)30-23(18-9-3-1-4-10-18)26(36)31-24-27(37)33-25(29(38)39)19(17-43-28(24)33)15-32-13-7-2-8-14-32;/h1-14,23-24,28H,15-17H2,(H2-,30,31,35,36,38,39);1H2/t23-,24?,28-;/m0./s1
• InChIKey: UEXNTKZIPQKKPY-KEYSLPDHSA-N
• XLogP: 1.38
• TPSA: 202.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide?

The IUPAC name of (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide (CID 70565857) is (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide.

What is the SMILES notation for (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide?

The canonical SMILES for (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide is O=C(COc1ccccc1[N+](=O)[O-])N[C@H](C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1ccccc1.[OH-].

What is the InChIKey of (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide?

The InChIKey is UEXNTKZIPQKKPY-KEYSLPDHSA-N. The full InChI is InChI=1S/C29H25N5O8S.H2O/c35-22(16-42-21-12-6-5-11-20(21)34(40)41)30-23(18-9-3-1-4-10-18)26(36)31-24-27(37)33-25(29(38)39)19(17-43-28(24)33)15-32-13-7-2-8-14-32;/h1-14,23-24,28H,15-17H2,(H2-,30,31,35,36,38,39);1H2/t23-,24?,28-;/m0./s1.

What are the key properties of (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide?

(6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide has a molecular weight of 621.63 g/mol, XLogP of 1.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]-2-phenylacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroxide is sourced from PubChem (CID 70565857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).