(2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid

C29H42N8O12S2 — CID 118379517

About (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 118379517) has the molecular formula C29H42N8O12S2 and a molecular weight of 758.83 g/mol. Its IUPAC name is (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 118379517
• Molecular Formula: C29H42N8O12S2
• Molecular Weight: 758.83 g/mol
• Exact Mass: 758.24
• IUPAC Name: (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cc(C(=O)OC(C)(C)C)nn2)cs1
• InChI: InChI=1S/C29H42N8O12S2/c1-26(2,3)46-22(40)15-12-36(35-33-15)13-17-19(21(39)37(17)51(43,44)45)31-20(38)18(34-49-29(10,11)23(41)47-27(4,5)6)16-14-50-24(30-16)32-25(42)48-28(7,8)9/h12,14,17,19H,13H2,1-11H3,(H,31,38)(H,30,32,42)(H,43,44,45)/b34-18-/t17-,19+/m1/s1
• InChIKey: CUPJNWDGADQAQG-WKZLRVPBSA-N
• XLogP: 2.08
• TPSA: 259.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.83
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid (CID 118379517) is (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cc(C(=O)OC(C)(C)C)nn2)cs1.

What is the InChIKey of (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is CUPJNWDGADQAQG-WKZLRVPBSA-N. The full InChI is InChI=1S/C29H42N8O12S2/c1-26(2,3)46-22(40)15-12-36(35-33-15)13-17-19(21(39)37(17)51(43,44)45)31-20(38)18(34-49-29(10,11)23(41)47-27(4,5)6)16-14-50-24(30-16)32-25(42)48-28(7,8)9/h12,14,17,19H,13H2,1-11H3,(H,31,38)(H,30,32,42)(H,43,44,45)/b34-18-/t17-,19+/m1/s1.

What are the key properties of (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

(2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 758.83 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 118379517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).