3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid

C28H35N8O10S2+ — CID 135384853

About 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid

3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid (PubChem CID 135384853) has the molecular formula C28H35N8O10S2+ and a molecular weight of 707.77 g/mol. Its IUPAC name is 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid
• PubChem CID: 135384853
• Molecular Formula: C28H35N8O10S2+
• Molecular Weight: 707.77 g/mol
• Exact Mass: 707.19
• IUPAC Name: 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid
• SMILES: C[n+]1cc(-c2ccc(OCC(C)(O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1NCCN
• InChI: InChI=1S/C28H34N8O10S2/c1-27(2)22(24(38)36(27)46-48(41,42)43)33-23(37)21(19-14-47-26(30)32-19)34-45-28(3,25(39)40)15-44-18-8-5-16(6-9-18)17-7-10-20(31-12-11-29)35(4)13-17/h5-10,13-14,22H,11-12,15,29H2,1-4H3,(H5,30,32,33,37,39,40,41,42,43)/p+1/b34-21-/t22-,28?/m1/s1
• InChIKey: PHAXQXQYUHUTRW-SYEJZRRPSA-O
• XLogP: 0.07
• TPSA: 261.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.77
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid?

The IUPAC name of 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid (CID 135384853) is 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid.

What is the SMILES notation for 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid?

The canonical SMILES for 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid is C[n+]1cc(-c2ccc(OCC(C)(O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)ccc1NCCN.

What is the InChIKey of 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid?

The InChIKey is PHAXQXQYUHUTRW-SYEJZRRPSA-O. The full InChI is InChI=1S/C28H34N8O10S2/c1-27(2)22(24(38)36(27)46-48(41,42)43)33-23(37)21(19-14-47-26(30)32-19)34-45-28(3,25(39)40)15-44-18-8-5-16(6-9-18)17-7-10-20(31-12-11-29)35(4)13-17/h5-10,13-14,22H,11-12,15,29H2,1-4H3,(H5,30,32,33,37,39,40,41,42,43)/p+1/b34-21-/t22-,28?/m1/s1.

What are the key properties of 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid?

3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid has a molecular weight of 707.77 g/mol, XLogP of 0.07, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-(2-aminoethylamino)-1-methylpyridin-1-ium-3-yl]phenoxy]-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-2-methylpropanoic acid is sourced from PubChem (CID 135384853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).