2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C23H28N8O12S2 — CID 88534038

IUPAC2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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)C1CN(C(=O)c2cc(=O)c(O)c[nH]2)C1)C1CSC(N)=N1)C(=O)O
InChIInChI=1S/C23H28N8O12S2/c1-23(2,21(38)39)43-29-15(11-8-44-22(24)27-11)18(35)28-16-12(31(20(16)37)45(40,41)42)4-26-17(34)9-6-30(7-9)19(36)10-3-13(32)14(33)5-25-10/h3,5,9,11-12,16,33H,4,6-8H2,1-2H3,(H2,24,27)(H,25,32)(H,26,34)(H,28,35)(H,38,39)(H,40,41,42)/b29-15-/t11?,12-,16+/m1/s1
InChIKeyKMRPXLLWCYPUBK-NVDTWYIRSA-N
MW672.65 g/mol
LogP-3.57
Rot. Bonds11

About 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 88534038) has the molecular formula C23H28N8O12S2 and a molecular weight of 672.65 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
PubChem CID88534038
Molecular FormulaC23H28N8O12S2
Molecular Weight672.65 g/mol
Exact Mass672.13
IUPAC Name2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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)C1CN(C(=O)c2cc(=O)c(O)c[nH]2)C1)C1CSC(N)=N1)C(=O)O
InChIInChI=1S/C23H28N8O12S2/c1-23(2,21(38)39)43-29-15(11-8-44-22(24)27-11)18(35)28-16-12(31(20(16)37)45(40,41)42)4-26-17(34)9-6-30(7-9)19(36)10-3-13(32)14(33)5-25-10/h3,5,9,11-12,16,33H,4,6-8H2,1-2H3,(H2,24,27)(H,25,32)(H,26,34)(H,28,35)(H,38,39)(H,40,41,42)/b29-15-/t11?,12-,16+/m1/s1
InChIKeyKMRPXLLWCYPUBK-NVDTWYIRSA-N
XLogP-3.57
TPSA303.55 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.65
LogP ≤ 5-3.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 88534038) is 2-[(Z)-[1-(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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)C1CN(C(=O)c2cc(=O)c(O)c[nH]2)C1)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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is KMRPXLLWCYPUBK-NVDTWYIRSA-N. The full InChI is InChI=1S/C23H28N8O12S2/c1-23(2,21(38)39)43-29-15(11-8-44-22(24)27-11)18(35)28-16-12(31(20(16)37)45(40,41)42)4-26-17(34)9-6-30(7-9)19(36)10-3-13(32)14(33)5-25-10/h3,5,9,11-12,16,33H,4,6-8H2,1-2H3,(H2,24,27)(H,25,32)(H,26,34)(H,28,35)(H,38,39)(H,40,41,42)/b29-15-/t11?,12-,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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 672.65 g/mol, XLogP of -3.57, 11 rotatable bonds, 7 hydrogen bond donors, and 14 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-[[[1-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)azetidine-3-carbonyl]amino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 88534038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).