(2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

C36H48N8O13S3 — CID 130406971

About (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

(2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 130406971) has the molecular formula C36H48N8O13S3 and a molecular weight of 897.02 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 130406971
• Molecular Formula: C36H48N8O13S3
• Molecular Weight: 897.02 g/mol
• Exact Mass: 896.25
• IUPAC Name: (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: C[C@H]1[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc3nc(NC4CN(C(=O)OC(C)(C)C)C4)sc3c2)C(=O)OC(C)(C)C)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C36H48N8O13S3/c1-18-25(28(46)44(18)60(50,51)52)40-27(45)26(22-17-58-30(39-22)41-32(48)55-35(5,6)7)42-57-23(29(47)54-34(2,3)4)16-53-20-11-12-21-24(13-20)59-31(38-21)37-19-14-43(15-19)33(49)56-36(8,9)10/h11-13,17-19,23,25H,14-16H2,1-10H3,(H,37,38)(H,40,45)(H,39,41,48)(H,50,51,52)/b42-26-/t18-,23-,25-/m0/s1
• InChIKey: XYLSWENAXXVOIS-HSWBKBDVSA-N
• XLogP: 4.16
• TPSA: 266.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.02
LogP ≤ 5	4.16
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 (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 130406971) is (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc3nc(NC4CN(C(=O)OC(C)(C)C)C4)sc3c2)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 (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is XYLSWENAXXVOIS-HSWBKBDVSA-N. The full InChI is InChI=1S/C36H48N8O13S3/c1-18-25(28(46)44(18)60(50,51)52)40-27(45)26(22-17-58-30(39-22)41-32(48)55-35(5,6)7)42-57-23(29(47)54-34(2,3)4)16-53-20-11-12-21-24(13-20)59-31(38-21)37-19-14-43(15-19)33(49)56-36(8,9)10/h11-13,17-19,23,25H,14-16H2,1-10H3,(H,37,38)(H,40,45)(H,39,41,48)(H,50,51,52)/b42-26-/t18-,23-,25-/m0/s1.

What are the key properties of (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 897.02 g/mol, XLogP of 4.16, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-methyl-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]-1,3-benzothiazol-6-yl]oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 130406971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).