(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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]methyl]azetidine-1-sulfonic acid

C33H44N6O13S2 — CID 118379384

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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]methyl]azetidine-1-sulfonic acid (PubChem CID 118379384) has the molecular formula C33H44N6O13S2 and a molecular weight of 796.88 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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]methyl]azetidine-1-sulfonic acid
• PubChem CID: 118379384
• Molecular Formula: C33H44N6O13S2
• Molecular Weight: 796.88 g/mol
• Exact Mass: 796.24
• 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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-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]2CN2C[C@H](COCc3ccccc3)OC2=O)cs1
• InChI: InChI=1S/C33H44N6O13S2/c1-31(2,3)50-27(42)33(7,8)52-37-23(21-18-53-28(34-21)36-29(43)51-32(4,5)6)25(40)35-24-22(39(26(24)41)54(45,46)47)15-38-14-20(49-30(38)44)17-48-16-19-12-10-9-11-13-19/h9-13,18,20,22,24H,14-17H2,1-8H3,(H,35,40)(H,34,36,43)(H,45,46,47)/b37-23-/t20-,22-,24+/m1/s1
• InChIKey: CJWOJYJZQGUYME-BJGGKFEWSA-N
• XLogP: 2.87
• TPSA: 241.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.88
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
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 (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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]methyl]azetidine-1-sulfonic acid (CID 118379384) 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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-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]2CN2C[C@H](COCc3ccccc3)OC2=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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]methyl]azetidine-1-sulfonic acid?

The InChIKey is CJWOJYJZQGUYME-BJGGKFEWSA-N. The full InChI is InChI=1S/C33H44N6O13S2/c1-31(2,3)50-27(42)33(7,8)52-37-23(21-18-53-28(34-21)36-29(43)51-32(4,5)6)25(40)35-24-22(39(26(24)41)54(45,46)47)15-38-14-20(49-30(38)44)17-48-16-19-12-10-9-11-13-19/h9-13,18,20,22,24H,14-17H2,1-8H3,(H,35,40)(H,34,36,43)(H,45,46,47)/b37-23-/t20-,22-,24+/m1/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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]methyl]azetidine-1-sulfonic acid has a molecular weight of 796.88 g/mol, XLogP of 2.87, 14 rotatable bonds, 3 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-[[(5R)-2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]methyl]azetidine-1-sulfonic acid is sourced from PubChem (CID 118379384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).