(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid

C31H39N7O10S2 — CID 172950094

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid (PubChem CID 172950094) has the molecular formula C31H39N7O10S2 and a molecular weight of 733.83 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid
• PubChem CID: 172950094
• Molecular Formula: C31H39N7O10S2
• Molecular Weight: 733.83 g/mol
• Exact Mass: 733.22
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid
• SMILES: CCCCN(CC1CNC1)c1ccc2cc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2n1
• InChI: InChI=1S/C31H39N7O10S2/c1-4-5-10-37(15-18-13-33-14-18)26-9-6-19-11-20(7-8-22(19)34-26)46-16-25(29(41)42)47-36-27(23-17-49-30(32)35-23)24(39)12-21-28(40)38(31(21,2)3)48-50(43,44)45/h6-9,11,17-18,21,25,33H,4-5,10,12-16H2,1-3H3,(H2,32,35)(H,41,42)(H,43,44,45)/b36-27-/t21-,25+/m1/s1
• InChIKey: OKROFZKEUBVMLQ-NAFHPRDYSA-N
• XLogP: 2.28
• TPSA: 236.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.83
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid (CID 172950094) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid.

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

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid is CCCCN(CC1CNC1)c1ccc2cc(OC[C@H](O/N=C(\C(=O)C[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)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid?

The InChIKey is OKROFZKEUBVMLQ-NAFHPRDYSA-N. The full InChI is InChI=1S/C31H39N7O10S2/c1-4-5-10-37(15-18-13-33-14-18)26-9-6-19-11-20(7-8-22(19)34-26)46-16-25(29(41)42)47-36-27(23-17-49-30(32)35-23)24(39)12-21-28(40)38(31(21,2)3)48-50(43,44)45/h6-9,11,17-18,21,25,33H,4-5,10,12-16H2,1-3H3,(H2,32,35)(H,41,42)(H,43,44,45)/b36-27-/t21-,25+/m1/s1.

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

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid has a molecular weight of 733.83 g/mol, XLogP of 2.28, 18 rotatable bonds, 4 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)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[2-[azetidin-3-ylmethyl(butyl)amino]quinolin-6-yl]oxypropanoic acid is sourced from PubChem (CID 172950094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).