(2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid

C29H44N10O12S2 — CID 118379740

About (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 118379740) has the molecular formula C29H44N10O12S2 and a molecular weight of 788.86 g/mol. Its IUPAC name is (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 118379740
• Molecular Formula: C29H44N10O12S2
• Molecular Weight: 788.86 g/mol
• Exact Mass: 788.26
• IUPAC Name: (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)NCc1nnnn1C[C@@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C29H44N10O12S2/c1-26(2,3)48-22(42)29(10,11)51-35-18(15-14-52-23(31-15)33-25(44)50-28(7,8)9)20(40)32-19-16(39(21(19)41)53(45,46)47)13-38-17(34-36-37-38)12-30-24(43)49-27(4,5)6/h14,16,19H,12-13H2,1-11H3,(H,30,43)(H,32,40)(H,31,33,44)(H,45,46,47)/b35-18+/t16-,19+/m1/s1
• InChIKey: AAOKWFPKKCFFGN-FDRJEQHFSA-N
• XLogP: 1.54
• TPSA: 284.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid (CID 118379740) is (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)NCc1nnnn1C[C@@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is AAOKWFPKKCFFGN-FDRJEQHFSA-N. The full InChI is InChI=1S/C29H44N10O12S2/c1-26(2,3)48-22(42)29(10,11)51-35-18(15-14-52-23(31-15)33-25(44)50-28(7,8)9)20(40)32-19-16(39(21(19)41)53(45,46)47)13-38-17(34-36-37-38)12-30-24(43)49-27(4,5)6/h14,16,19H,12-13H2,1-11H3,(H,30,43)(H,32,40)(H,31,33,44)(H,45,46,47)/b35-18+/t16-,19+/m1/s1.

What are the key properties of (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

(2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 788.86 g/mol, XLogP of 1.54, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[(2E)-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-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]tetrazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 118379740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).