2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C22H24N8O13S2 — CID 88534027

IUPAC2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)C1CSC(N)=N1)C(=O)O
InChIInChI=1S/C22H24N8O13S2/c1-22(2,20(36)37)43-28-15(9-7-44-21(23)25-9)18(34)26-16-11(30(19(16)35)45(39,40)41)5-24-17(33)14-3-8(27-42-14)10-4-12(31)13(32)6-29(10)38/h3-4,6,9,11,16,32,38H,5,7H2,1-2H3,(H2,23,25)(H,24,33)(H,26,34)(H,36,37)(H,39,40,41)/b28-15-/t9?,11-,16+/m1/s1
InChIKeyRUMGTBATYZBEKO-ASWMDMAQSA-N
MW672.61 g/mol
LogP-2.66
Rot. Bonds11

About 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 88534027) has the molecular formula C22H24N8O13S2 and a molecular weight of 672.61 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
PubChem CID88534027
Molecular FormulaC22H24N8O13S2
Molecular Weight672.61 g/mol
Exact Mass672.09
IUPAC Name2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
SMILESCC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)C1CSC(N)=N1)C(=O)O
InChIInChI=1S/C22H24N8O13S2/c1-22(2,20(36)37)43-28-15(9-7-44-21(23)25-9)18(34)26-16-11(30(19(16)35)45(39,40)41)5-24-17(33)14-3-8(27-42-14)10-4-12(31)13(32)6-29(10)38/h3-4,6,9,11,16,32,38H,5,7H2,1-2H3,(H2,23,25)(H,24,33)(H,26,34)(H,36,37)(H,39,40,41)/b28-15-/t9?,11-,16+/m1/s1
InChIKeyRUMGTBATYZBEKO-ASWMDMAQSA-N
XLogP-2.66
TPSA318.64 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.61
LogP ≤ 5-2.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 88534027) is 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)C1CSC(N)=N1)C(=O)O.
What is the InChIKey of 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is RUMGTBATYZBEKO-ASWMDMAQSA-N. The full InChI is InChI=1S/C22H24N8O13S2/c1-22(2,20(36)37)43-28-15(9-7-44-21(23)25-9)18(34)26-16-11(30(19(16)35)45(39,40)41)5-24-17(33)14-3-8(27-42-14)10-4-12(31)13(32)6-29(10)38/h3-4,6,9,11,16,32,38H,5,7H2,1-2H3,(H2,23,25)(H,24,33)(H,26,34)(H,36,37)(H,39,40,41)/b28-15-/t9?,11-,16+/m1/s1.
What are the key properties of 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 672.61 g/mol, XLogP of -2.66, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[3-(1,5-dihydroxy-4-oxo-2-pyridinyl)-1,2-oxazole-5-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 88534027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).