(6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H32N8O10S2 — CID 89468944

About (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 89468944) has the molecular formula C29H32N8O10S2 and a molecular weight of 716.75 g/mol. Its IUPAC name is (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 89468944
• Molecular Formula: C29H32N8O10S2
• Molecular Weight: 716.75 g/mol
• Exact Mass: 716.17
• IUPAC Name: (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C[C@@H]4CN(C(=O)c5cc(=O)c(O)c[nH]5)C[C@@H]4C3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C29H32N8O10S2/c1-29(2,27(45)46)47-34-19(16-11-49-28(30)32-16)22(40)33-20-24(42)37-21(26(43)44)14(10-48-25(20)37)7-35-5-12-8-36(9-13(12)6-35)23(41)15-3-17(38)18(39)4-31-15/h3-4,11-13,20,25,39H,5-10H2,1-2H3,(H2,30,32)(H,31,38)(H,33,40)(H,43,44)(H,45,46)/b34-19-/t12-,13+,20-,25-/m1/s1
• InChIKey: XGGOAPZFJLVYKX-SEPMNKFZSA-N
• XLogP: -0.85
• TPSA: 261.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.75
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	6
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,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 89468944) is (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C[C@@H]4CN(C(=O)c5cc(=O)c(O)c[nH]5)C[C@@H]4C3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XGGOAPZFJLVYKX-SEPMNKFZSA-N. The full InChI is InChI=1S/C29H32N8O10S2/c1-29(2,27(45)46)47-34-19(16-11-49-28(30)32-16)22(40)33-20-24(42)37-21(26(43)44)14(10-48-25(20)37)7-35-5-12-8-36(9-13(12)6-35)23(41)15-3-17(38)18(39)4-31-15/h3-4,11-13,20,25,39H,5-10H2,1-2H3,(H2,30,32)(H,31,38)(H,33,40)(H,43,44)(H,45,46)/b34-19-/t12-,13+,20-,25-/m1/s1.

What are the key properties of (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 716.75 g/mol, XLogP of -0.85, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[(3aS,6aR)-5-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 89468944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).