(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid

C25H30N8O10S2 — CID 130419077

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid (PubChem CID 130419077) has the molecular formula C25H30N8O10S2 and a molecular weight of 666.70 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid
• PubChem CID: 130419077
• Molecular Formula: C25H30N8O10S2
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.15
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid
• SMILES: CNCCNc1ccc2cc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2n1
• InChI: InChI=1S/C25H30N8O10S2/c1-25(2)20(22(35)33(25)43-45(38,39)40)31-21(34)19(16-12-44-24(26)30-16)32-42-17(23(36)37)11-41-14-5-6-15-13(10-14)4-7-18(29-15)28-9-8-27-3/h4-7,10,12,17,20,27H,8-9,11H2,1-3H3,(H2,26,30)(H,28,29)(H,31,34)(H,36,37)(H,38,39,40)/b32-19-/t17-,20+/m0/s1
• InChIKey: WMVGIWNYUAUREJ-HWAOWSQNSA-N
• XLogP: -0.00
• TPSA: 256.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid (CID 130419077) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid is CNCCNc1ccc2cc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2n1.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid?

The InChIKey is WMVGIWNYUAUREJ-HWAOWSQNSA-N. The full InChI is InChI=1S/C25H30N8O10S2/c1-25(2)20(22(35)33(25)43-45(38,39)40)31-21(34)19(16-12-44-24(26)30-16)32-42-17(23(36)37)11-41-14-5-6-15-13(10-14)4-7-18(29-15)28-9-8-27-3/h4-7,10,12,17,20,27H,8-9,11H2,1-3H3,(H2,26,30)(H,28,29)(H,31,34)(H,36,37)(H,38,39,40)/b32-19-/t17-,20+/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid has a molecular weight of 666.70 g/mol, XLogP of -0.00, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[2-[2-(methylamino)ethylamino]quinolin-6-yl]oxypropanoic acid is sourced from PubChem (CID 130419077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).