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

C20H25ClN8O12S2 — CID 88534090

IUPAC2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]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)NCc1cc(=O)c(O)cn1O)C1N=C(N)SC1Cl)C(=O)O
InChIInChI=1S/C20H25ClN8O12S2/c1-20(2,17(34)35)41-27-13(12-14(21)42-18(22)26-12)15(32)25-11-8(29(16(11)33)43(38,39)40)5-24-19(36)23-4-7-3-9(30)10(31)6-28(7)37/h3,6,8,11-12,14,31,37H,4-5H2,1-2H3,(H2,22,26)(H,25,32)(H,34,35)(H2,23,24,36)(H,38,39,40)/b27-13-/t8-,11+,12?,14?/m1/s1
InChIKeyFJCPNAOLZSQZQJ-MPUQHDSOSA-N
MW669.05 g/mol
LogP-2.68
Rot. Bonds11

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

2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 88534090) has the molecular formula C20H25ClN8O12S2 and a molecular weight of 669.05 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
PubChem CID88534090
Molecular FormulaC20H25ClN8O12S2
Molecular Weight669.05 g/mol
Exact Mass668.07
IUPAC Name2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]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)NCc1cc(=O)c(O)cn1O)C1N=C(N)SC1Cl)C(=O)O
InChIInChI=1S/C20H25ClN8O12S2/c1-20(2,17(34)35)41-27-13(12-14(21)42-18(22)26-12)15(32)25-11-8(29(16(11)33)43(38,39)40)5-24-19(36)23-4-7-3-9(30)10(31)6-28(7)37/h3,6,8,11-12,14,31,37H,4-5H2,1-2H3,(H2,22,26)(H,25,32)(H,34,35)(H2,23,24,36)(H,38,39,40)/b27-13-/t8-,11+,12?,14?/m1/s1
InChIKeyFJCPNAOLZSQZQJ-MPUQHDSOSA-N
XLogP-2.68
TPSA304.64 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.05
LogP ≤ 5-2.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 88534090) is 2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]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-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]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)NCc1cc(=O)c(O)cn1O)C1N=C(N)SC1Cl)C(=O)O.
What is the InChIKey of 2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
The InChIKey is FJCPNAOLZSQZQJ-MPUQHDSOSA-N. The full InChI is InChI=1S/C20H25ClN8O12S2/c1-20(2,17(34)35)41-27-13(12-14(21)42-18(22)26-12)15(32)25-11-8(29(16(11)33)43(38,39)40)5-24-19(36)23-4-7-3-9(30)10(31)6-28(7)37/h3,6,8,11-12,14,31,37H,4-5H2,1-2H3,(H2,22,26)(H,25,32)(H,34,35)(H2,23,24,36)(H,38,39,40)/b27-13-/t8-,11+,12?,14?/m1/s1.
What are the key properties of 2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?
2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 669.05 g/mol, XLogP of -2.68, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-(2-amino-5-chloro-4,5-dihydro-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-[[(1,5-dihydroxy-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 88534090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).