(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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid

C32H49N7O13S2 — CID 141462861

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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 141462861) has the molecular formula C32H49N7O13S2 and a molecular weight of 803.91 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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 141462861
• Molecular Formula: C32H49N7O13S2
• Molecular Weight: 803.91 g/mol
• Exact Mass: 803.28
• 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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)NCC1C[C@@H](C[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)C(=O)N1
• InChI: InChI=1S/C32H49N7O13S2/c1-29(2,3)49-25(43)32(10,11)52-38-20(18-15-53-26(35-18)37-28(45)51-31(7,8)9)23(41)36-21-19(39(24(21)42)54(46,47)48)13-16-12-17(34-22(16)40)14-33-27(44)50-30(4,5)6/h15-17,19,21H,12-14H2,1-11H3,(H,33,44)(H,34,40)(H,36,41)(H,35,37,45)(H,46,47,48)/b38-20-/t16-,17?,19+,21-/m0/s1
• InChIKey: ZNKLNGKVNVSIAX-VQGSPTLUSA-N
• XLogP: 2.25
• TPSA: 270.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.91
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid (CID 141462861) 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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)NCC1C[C@@H](C[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)C(=O)N1.

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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is ZNKLNGKVNVSIAX-VQGSPTLUSA-N. The full InChI is InChI=1S/C32H49N7O13S2/c1-29(2,3)49-25(43)32(10,11)52-38-20(18-15-53-26(35-18)37-28(45)51-31(7,8)9)23(41)36-21-19(39(24(21)42)54(46,47)48)13-16-12-17(34-22(16)40)14-33-27(44)50-30(4,5)6/h15-17,19,21H,12-14H2,1-11H3,(H,33,44)(H,34,40)(H,36,41)(H,35,37,45)(H,46,47,48)/b38-20-/t16-,17?,19+,21-/m0/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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 803.91 g/mol, XLogP of 2.25, 12 rotatable bonds, 5 hydrogen bond donors, and 15 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-[[(3S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxopyrrolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 141462861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).