2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid

C35H49N6O11S+ — CID 155301953

IUPAC2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESC[n+]1cc(-c2ccc(OC[C@H](ON)C(=O)OC(C)(C)C)cc2)cn1CCCNC(=O)OC(C)(C)CCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)O)cs1
InChIInChI=1S/C35H48N6O11S/c1-33(2,3)49-29(45)26(52-36)20-48-24-12-10-22(11-13-24)23-18-40(8)41(19-23)17-9-16-37-31(46)50-34(4,5)14-15-35(6,7)51-32(47)39-30-38-25(21-53-30)27(42)28(43)44/h10-13,18-19,21,26H,9,14-17,20,36H2,1-8H3,(H2-,37,38,39,43,44,46,47)/p+1/t26-/m0/s1
InChIKeyOOSSTNPJJLZKGU-SANMLTNESA-O
MW761.88 g/mol
LogP4.39
Rot. Bonds18

About 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid

2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid (PubChem CID 155301953) has the molecular formula C35H49N6O11S+ and a molecular weight of 761.88 g/mol. Its IUPAC name is 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
PubChem CID155301953
Molecular FormulaC35H49N6O11S+
Molecular Weight761.88 g/mol
Exact Mass761.32
IUPAC Name2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESC[n+]1cc(-c2ccc(OC[C@H](ON)C(=O)OC(C)(C)C)cc2)cn1CCCNC(=O)OC(C)(C)CCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)O)cs1
InChIInChI=1S/C35H48N6O11S/c1-33(2,3)49-29(45)26(52-36)20-48-24-12-10-22(11-13-24)23-18-40(8)41(19-23)17-9-16-37-31(46)50-34(4,5)14-15-35(6,7)51-32(47)39-30-38-25(21-53-30)27(42)28(43)44/h10-13,18-19,21,26H,9,14-17,20,36H2,1-8H3,(H2-,37,38,39,43,44,46,47)/p+1/t26-/m0/s1
InChIKeyOOSSTNPJJLZKGU-SANMLTNESA-O
XLogP4.39
TPSA223.51 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.88
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid (CID 155301953) is 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid is C[n+]1cc(-c2ccc(OC[C@H](ON)C(=O)OC(C)(C)C)cc2)cn1CCCNC(=O)OC(C)(C)CCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)O)cs1.
What is the InChIKey of 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The InChIKey is OOSSTNPJJLZKGU-SANMLTNESA-O. The full InChI is InChI=1S/C35H48N6O11S/c1-33(2,3)49-29(45)26(52-36)20-48-24-12-10-22(11-13-24)23-18-40(8)41(19-23)17-9-16-37-31(46)50-34(4,5)14-15-35(6,7)51-32(47)39-30-38-25(21-53-30)27(42)28(43)44/h10-13,18-19,21,26H,9,14-17,20,36H2,1-8H3,(H2-,37,38,39,43,44,46,47)/p+1/t26-/m0/s1.
What are the key properties of 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid has a molecular weight of 761.88 g/mol, XLogP of 4.39, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[3-[4-[4-[(2S)-2-aminooxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]-2-methylpyrazol-2-ium-1-yl]propylcarbamoyloxy]-2,5-dimethylhexan-2-yl]oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 155301953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).