(2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

C25H32N9O10S2+ — CID 129250382

About (2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 129250382) has the molecular formula C25H32N9O10S2+ and a molecular weight of 682.72 g/mol. Its IUPAC name is (2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 129250382
• Molecular Formula: C25H32N9O10S2+
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.17
• IUPAC Name: (2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: C[n+]1cc(OC[C@H](O/N=C(\C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)ccc1-c1cnn(CCCN)c1
• InChI: InChI=1S/C25H31N9O10S2/c1-25(2)20(22(36)34(25)44-46(39,40)41)30-21(35)19(16-13-45-24(27)29-16)31-43-18(23(37)38)12-42-15-5-6-17(32(3)11-15)14-9-28-33(10-14)8-4-7-26/h5-6,9-11,13,18,20H,4,7-8,12,26H2,1-3H3,(H4-,27,29,30,35,37,38,39,40,41)/p+1/b31-19-/t18-,20?/m0/s1
• InChIKey: JHDFXGUFHKXTGS-FOIQYSGYSA-O
• XLogP: -1.14
• TPSA: 267.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.72
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 129250382) is (2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

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

The canonical SMILES for (2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is C[n+]1cc(OC[C@H](O/N=C(\C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)ccc1-c1cnn(CCCN)c1.

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

The InChIKey is JHDFXGUFHKXTGS-FOIQYSGYSA-O. The full InChI is InChI=1S/C25H31N9O10S2/c1-25(2)20(22(36)34(25)44-46(39,40)41)30-21(35)19(16-13-45-24(27)29-16)31-43-18(23(37)38)12-42-15-5-6-17(32(3)11-15)14-9-28-33(10-14)8-4-7-26/h5-6,9-11,13,18,20H,4,7-8,12,26H2,1-3H3,(H4-,27,29,30,35,37,38,39,40,41)/p+1/b31-19-/t18-,20?/m0/s1.

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

(2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 682.72 g/mol, XLogP of -1.14, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-[1-(3-aminopropyl)pyrazol-4-yl]-1-methylpyridin-1-ium-3-yl]oxy-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 129250382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).