(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne

C37H33N7O10S2 — CID 172916922

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne (PubChem CID 172916922) has the molecular formula C37H33N7O10S2 and a molecular weight of 799.84 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne
• PubChem CID: 172916922
• Molecular Formula: C37H33N7O10S2
• Molecular Weight: 799.84 g/mol
• Exact Mass: 799.17
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne
• SMILES: C#CC#CC#CC#CC#CC.CC1(C)C(CC(=O)/C(=N\O[C@@H](COc2ccc3c(NC4CNC4)nccc3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C26H29N7O10S2.C11H4/c1-26(2)17(23(35)33(26)43-45(38,39)40)8-19(34)21(18-12-44-25(27)31-18)32-42-20(24(36)37)11-41-15-3-4-16-13(7-15)5-6-29-22(16)30-14-9-28-10-14;1-3-5-7-9-11-10-8-6-4-2/h3-7,12,14,17,20,28H,8-11H2,1-2H3,(H2,27,31)(H,29,30)(H,36,37)(H,38,39,40);1H,2H3/b32-21-;/t17?,20-;/m0./s1
• InChIKey: VFSKFHGHAATCAH-BTKSJCKQSA-N
• XLogP: 1.49
• TPSA: 244.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.84
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne (CID 172916922) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne is C#CC#CC#CC#CC#CC.CC1(C)C(CC(=O)/C(=N\O[C@@H](COc2ccc3c(NC4CNC4)nccc3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne?

The InChIKey is VFSKFHGHAATCAH-BTKSJCKQSA-N. The full InChI is InChI=1S/C26H29N7O10S2.C11H4/c1-26(2)17(23(35)33(26)43-45(38,39)40)8-19(34)21(18-12-44-25(27)31-18)32-42-20(24(36)37)11-41-15-3-4-16-13(7-15)5-6-29-22(16)30-14-9-28-10-14;1-3-5-7-9-11-10-8-6-4-2/h3-7,12,14,17,20,28H,8-11H2,1-2H3,(H2,27,31)(H,29,30)(H,36,37)(H,38,39,40);1H,2H3/b32-21-;/t17?,20-;/m0./s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne has a molecular weight of 799.84 g/mol, XLogP of 1.49, 14 rotatable bonds, 5 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-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-[1-(azetidin-3-ylamino)isoquinolin-6-yl]oxypropanoic acid;undeca-1,3,5,7,9-pentayne is sourced from PubChem (CID 172916922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).