(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H25N7O9S2 — CID 131718942

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131718942) has the molecular formula C23H25N7O9S2 and a molecular weight of 607.63 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131718942
• Molecular Formula: C23H25N7O9S2
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.12
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[N+](C)(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@H]2SC1)Cc1cc(=O)c(O)c[nH]1
• InChI: InChI=1S/C23H25N7O9S2/c1-30(2,6-11-3-13(31)14(32)4-25-11)5-10-8-40-21-17(20(36)29(21)18(10)22(37)38)27-19(35)16(28-39-7-15(33)34)12-9-41-23(24)26-12/h3-4,9,17,21H,5-8H2,1-2H3,(H6-,24,25,26,27,28,31,32,33,34,35,37,38)/t17-,21-/m1/s1
• InChIKey: ZYMHPSUUOREFFN-DYESRHJHSA-N
• XLogP: -2.39
• TPSA: 240.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131718942) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[N+](C)(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@H]2SC1)Cc1cc(=O)c(O)c[nH]1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZYMHPSUUOREFFN-DYESRHJHSA-N. The full InChI is InChI=1S/C23H25N7O9S2/c1-30(2,6-11-3-13(31)14(32)4-25-11)5-10-8-40-21-17(20(36)29(21)18(10)22(37)38)27-19(35)16(28-39-7-15(33)34)12-9-41-23(24)26-12/h3-4,9,17,21H,5-8H2,1-2H3,(H6-,24,25,26,27,28,31,32,33,34,35,37,38)/t17-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 607.63 g/mol, XLogP of -2.39, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[[(5-hydroxy-4-oxo-1H-pyridin-2-yl)methyl-dimethylazaniumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131718942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).