(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)oxycarbonylamino]methyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid

C30H45N9O12S2 — CID 118379507

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)oxycarbonylamino]methyl]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)oxycarbonylamino]methyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 118379507) has the molecular formula C30H45N9O12S2 and a molecular weight of 787.87 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)oxycarbonylamino]methyl]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)oxycarbonylamino]methyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 118379507
• Molecular Formula: C30H45N9O12S2
• Molecular Weight: 787.87 g/mol
• Exact Mass: 787.26
• 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)oxycarbonylamino]methyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)NCc1cn(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)nn1
• InChI: InChI=1S/C30H45N9O12S2/c1-27(2,3)48-23(42)30(10,11)51-36-19(17-15-52-24(32-17)34-26(44)50-29(7,8)9)21(40)33-20-18(39(22(20)41)53(45,46)47)14-38-13-16(35-37-38)12-31-25(43)49-28(4,5)6/h13,15,18,20H,12,14H2,1-11H3,(H,31,43)(H,33,40)(H,32,34,44)(H,45,46,47)/b36-19-/t18-,20+/m1/s1
• InChIKey: PBJWONVNHWBFIM-DAMZMELTSA-N
• XLogP: 2.15
• TPSA: 271.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.87
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
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)oxycarbonylamino]methyl]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)oxycarbonylamino]methyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid (CID 118379507) 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)oxycarbonylamino]methyl]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)oxycarbonylamino]methyl]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)oxycarbonylamino]methyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)NCc1cn(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)nn1.

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)oxycarbonylamino]methyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is PBJWONVNHWBFIM-DAMZMELTSA-N. The full InChI is InChI=1S/C30H45N9O12S2/c1-27(2,3)48-23(42)30(10,11)51-36-19(17-15-52-24(32-17)34-26(44)50-29(7,8)9)21(40)33-20-18(39(22(20)41)53(45,46)47)14-38-13-16(35-37-38)12-31-25(43)49-28(4,5)6/h13,15,18,20H,12,14H2,1-11H3,(H,31,43)(H,33,40)(H,32,34,44)(H,45,46,47)/b36-19-/t18-,20+/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)oxycarbonylamino]methyl]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)oxycarbonylamino]methyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 787.87 g/mol, XLogP of 2.15, 12 rotatable bonds, 4 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)oxycarbonylamino]methyl]triazol-1-yl]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 118379507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).