(1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

C17H18N6O10S2 — CID 135196857

About (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid

(1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (PubChem CID 135196857) has the molecular formula C17H18N6O10S2 and a molecular weight of 530.50 g/mol. Its IUPAC name is (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• PubChem CID: 135196857
• Molecular Formula: C17H18N6O10S2
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.05
• IUPAC Name: (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCC(=O)NO)C(=O)NC[C@@H]2C(=O)N3[C@@H]2S(=O)C[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1
• InChI: InChI=1S/C17H18N6O10S2/c18-16-20-8(4-34-16)11(22-32-3-9(24)21-30)12(26)19-2-7-13(27)23-14(7)35(31)5-6-1-10(25)33-17(6,23)15(28)29/h4,6-7,14,30H,1-3,5H2,(H2,18,20)(H,19,26)(H,21,24)(H,28,29)/b22-11-/t6-,7+,14+,17+,35?/m0/s1
• InChIKey: HLNDVAXGVRZYIK-ZIVUZOHGSA-N
• XLogP: -3.04
• TPSA: 239.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The IUPAC name of (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid (CID 135196857) is (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-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-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The canonical SMILES for (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is Nc1nc(/C(=N/OCC(=O)NO)C(=O)NC[C@@H]2C(=O)N3[C@@H]2S(=O)C[C@@H]2CC(=O)O[C@@]23C(=O)O)cs1.

What is the InChIKey of (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

The InChIKey is HLNDVAXGVRZYIK-ZIVUZOHGSA-N. The full InChI is InChI=1S/C17H18N6O10S2/c18-16-20-8(4-34-16)11(22-32-3-9(24)21-30)12(26)19-2-7-13(27)23-14(7)35(31)5-6-1-10(25)33-17(6,23)15(28)29/h4,6-7,14,30H,1-3,5H2,(H2,18,20)(H,19,26)(H,21,24)(H,28,29)/b22-11-/t6-,7+,14+,17+,35?/m0/s1.

What are the key properties of (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid?

(1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid has a molecular weight of 530.50 g/mol, XLogP of -3.04, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5R,8R)-4-[[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(hydroxyamino)-2-oxoethoxy]iminoacetyl]amino]methyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid is sourced from PubChem (CID 135196857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).