(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C25H25N7O9S2 — CID 173366888

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173366888) has the molecular formula C25H25N7O9S2 and a molecular weight of 631.65 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173366888
• Molecular Formula: C25H25N7O9S2
• Molecular Weight: 631.65 g/mol
• Exact Mass: 631.12
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(C)(ON=C(C(=O)NC1C(=O)N2CC(Cn3cc4cc(O)c(=O)cc-4cn3)(C(=O)O)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C25H25N7O9S2/c1-24(2,21(37)38)41-30-16(13-7-42-23(26)28-13)18(35)29-17-19(36)32-9-25(22(39)40,10-43-20(17)32)8-31-6-12-4-15(34)14(33)3-11(12)5-27-31/h3-7,17,20,34H,8-10H2,1-2H3,(H2,26,28)(H,29,35)(H,37,38)(H,39,40)/t17?,20-,25?/m1/s1
• InChIKey: XBULUIJREYRHHP-WMPHXYKRSA-N
• XLogP: -0.15
• TPSA: 239.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.65
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173366888) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(ON=C(C(=O)NC1C(=O)N2CC(Cn3cc4cc(O)c(=O)cc-4cn3)(C(=O)O)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is XBULUIJREYRHHP-WMPHXYKRSA-N. The full InChI is InChI=1S/C25H25N7O9S2/c1-24(2,21(37)38)41-30-16(13-7-42-23(26)28-13)18(35)29-17-19(36)32-9-25(22(39)40,10-43-20(17)32)8-31-6-12-4-15(34)14(33)3-11(12)5-27-31/h3-7,17,20,34H,8-10H2,1-2H3,(H2,26,28)(H,29,35)(H,37,38)(H,39,40)/t17?,20-,25?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 631.65 g/mol, XLogP of -0.15, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(7-hydroxy-6-oxophthalazin-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173366888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).