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]oxypropanoic acid

C27H33N8O10S2+ — CID 135384073

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]oxypropanoic 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]oxypropanoic acid (PubChem CID 135384073) has the molecular formula C27H33N8O10S2+ and a molecular weight of 693.74 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]oxypropanoic 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]oxypropanoic acid
• PubChem CID: 135384073
• Molecular Formula: C27H33N8O10S2+
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.18
• 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]oxypropanoic acid
• SMILES: C[n+]1cc(-c2ccc(OCC(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/C27H32N8O10S2/c1-27(2)22(24(37)35(27)45-47(40,41)42)32-23(36)21(18-14-46-26(29)31-18)33-44-19(25(38)39)13-43-17-7-4-15(5-8-17)16-6-9-20(30-11-10-28)34(3)12-16/h4-9,12,14,19,22H,10-11,13,28H2,1-3H3,(H5,29,31,32,36,38,39,40,41,42)/p+1/b33-21-/t19?,22-/m1/s1
• InChIKey: CBCAUQMDRJQWRK-PZQSFBDQSA-O
• XLogP: -0.32
• TPSA: 261.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	-0.32
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]oxypropanoic 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]oxypropanoic acid (CID 135384073) 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]oxypropanoic 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]oxypropanoic 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]oxypropanoic acid is C[n+]1cc(-c2ccc(OCC(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]oxypropanoic acid?

The InChIKey is CBCAUQMDRJQWRK-PZQSFBDQSA-O. The full InChI is InChI=1S/C27H32N8O10S2/c1-27(2)22(24(37)35(27)45-47(40,41)42)32-23(36)21(18-14-46-26(29)31-18)33-44-19(25(38)39)13-43-17-7-4-15(5-8-17)16-6-9-20(30-11-10-28)34(3)12-16/h4-9,12,14,19,22H,10-11,13,28H2,1-3H3,(H5,29,31,32,36,38,39,40,41,42)/p+1/b33-21-/t19?,22-/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]oxypropanoic 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]oxypropanoic acid has a molecular weight of 693.74 g/mol, XLogP of -0.32, 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]oxypropanoic acid is sourced from PubChem (CID 135384073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).