(3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid

C33H54N6O13S2Si — CID 141462808

About (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid

(3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid (PubChem CID 141462808) has the molecular formula C33H54N6O13S2Si and a molecular weight of 835.04 g/mol. Its IUPAC name is (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid
• PubChem CID: 141462808
• Molecular Formula: C33H54N6O13S2Si
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.30
• IUPAC Name: (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-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]2C[C@@H]2CC(COCOCC[Si](C)(C)C)NC2=O)cs1
• InChI: InChI=1S/C33H54N6O13S2Si/c1-31(2,3)50-28(43)33(7,8)52-38-23(21-17-53-29(35-21)37-30(44)51-32(4,5)6)26(41)36-24-22(39(27(24)42)54(45,46)47)15-19-14-20(34-25(19)40)16-49-18-48-12-13-55(9,10)11/h17,19-20,22,24H,12-16,18H2,1-11H3,(H,34,40)(H,36,41)(H,35,37,44)(H,45,46,47)/b38-23-/t19-,20?,22+,24-/m0/s1
• InChIKey: RUEYISCZJFJSSH-PCACARQASA-N
• XLogP: 3.05
• TPSA: 250.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid?

The IUPAC name of (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid (CID 141462808) is (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid.

What is the SMILES notation for (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid?

The canonical SMILES for (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-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]2C[C@@H]2CC(COCOCC[Si](C)(C)C)NC2=O)cs1.

What is the InChIKey of (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid?

The InChIKey is RUEYISCZJFJSSH-PCACARQASA-N. The full InChI is InChI=1S/C33H54N6O13S2Si/c1-31(2,3)50-28(43)33(7,8)52-38-23(21-17-53-29(35-21)37-30(44)51-32(4,5)6)26(41)36-24-22(39(27(24)42)54(45,46)47)15-19-14-20(34-25(19)40)16-49-18-48-12-13-55(9,10)11/h17,19-20,22,24H,12-16,18H2,1-11H3,(H,34,40)(H,36,41)(H,35,37,44)(H,45,46,47)/b38-23-/t19-,20?,22+,24-/m0/s1.

What are the key properties of (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid?

(3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid has a molecular weight of 835.04 g/mol, XLogP of 3.05, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-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-oxo-4-[[(3S)-2-oxo-5-(2-trimethylsilylethoxymethoxymethyl)pyrrolidin-3-yl]methyl]azetidine-1-sulfonic acid is sourced from PubChem (CID 141462808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).