4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid

C29H38N6O11S2 — CID 89255933

About 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid

4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 89255933) has the molecular formula C29H38N6O11S2 and a molecular weight of 710.79 g/mol. Its IUPAC name is 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid
• PubChem CID: 89255933
• Molecular Formula: C29H38N6O11S2
• Molecular Weight: 710.79 g/mol
• Exact Mass: 710.20
• IUPAC Name: 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic 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[C@@H]2CNS(=O)(=O)c2ccc(C(=O)O)cc2)cs1
• InChI: InChI=1S/C29H38N6O11S2/c1-27(2,3)44-24(40)29(7,8)46-35-20(18-14-47-25(32-18)34-26(41)45-28(4,5)6)22(37)33-19-17(31-21(19)36)13-30-48(42,43)16-11-9-15(10-12-16)23(38)39/h9-12,14,17,19,30H,13H2,1-8H3,(H,31,36)(H,33,37)(H,38,39)(H,32,34,41)/b35-20-/t17-,19+/m1/s1
• InChIKey: KDXBDCSGWZEYBU-LMONPWJGSA-N
• XLogP: 1.99
• TPSA: 240.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.79
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid?

The IUPAC name of 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid (CID 89255933) is 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid.

What is the SMILES notation for 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid?

The canonical SMILES for 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic 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[C@@H]2CNS(=O)(=O)c2ccc(C(=O)O)cc2)cs1.

What is the InChIKey of 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid?

The InChIKey is KDXBDCSGWZEYBU-LMONPWJGSA-N. The full InChI is InChI=1S/C29H38N6O11S2/c1-27(2,3)44-24(40)29(7,8)46-35-20(18-14-47-25(32-18)34-26(41)45-28(4,5)6)22(37)33-19-17(31-21(19)36)13-30-48(42,43)16-11-9-15(10-12-16)23(38)39/h9-12,14,17,19,30H,13H2,1-8H3,(H,31,36)(H,33,37)(H,38,39)(H,32,34,41)/b35-20-/t17-,19+/m1/s1.

What are the key properties of 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid?

4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 710.79 g/mol, XLogP of 1.99, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(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]-4-oxoazetidin-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 89255933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).