(1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

C18H20N6O11S2 — CID 135196898

About (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

(1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (PubChem CID 135196898) has the molecular formula C18H20N6O11S2 and a molecular weight of 560.52 g/mol. Its IUPAC name is (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• PubChem CID: 135196898
• Molecular Formula: C18H20N6O11S2
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.06
• IUPAC Name: (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)NC[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1nsc(N)n1)C(=O)O
• InChI: InChI=1S/C18H20N6O11S2/c1-17(2,14(28)29)35-22-9(10-21-16(19)36-23-10)11(26)20-4-7-12(27)24-13(7)37(32,33)5-6-3-8(25)34-18(6,24)15(30)31/h6-7,13H,3-5H2,1-2H3,(H,20,26)(H,28,29)(H,30,31)(H2,19,21,23)/b22-9-/t6-,7+,13+,18+/m0/s1
• InChIKey: RCSASYQMZSMHIA-AFENEBEUSA-N
• XLogP: -2.62
• TPSA: 257.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	4
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 (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The IUPAC name of (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (CID 135196898) is (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.

What is the SMILES notation for (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The canonical SMILES for (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is CC(C)(O/N=C(\C(=O)NC[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C[C@@H]1CC(=O)O[C@@]12C(=O)O)c1nsc(N)n1)C(=O)O.

What is the InChIKey of (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The InChIKey is RCSASYQMZSMHIA-AFENEBEUSA-N. The full InChI is InChI=1S/C18H20N6O11S2/c1-17(2,14(28)29)35-22-9(10-21-16(19)36-23-10)11(26)20-4-7-12(27)24-13(7)37(32,33)5-6-3-8(25)34-18(6,24)15(30)31/h6-7,13H,3-5H2,1-2H3,(H,20,26)(H,28,29)(H,30,31)(H2,19,21,23)/b22-9-/t6-,7+,13+,18+/m0/s1.

What are the key properties of (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

(1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid has a molecular weight of 560.52 g/mol, XLogP of -2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,8R)-4-[[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]methyl]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is sourced from PubChem (CID 135196898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).