[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C27H33N9O10S2 — CID 135384202

About [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 135384202) has the molecular formula C27H33N9O10S2 and a molecular weight of 707.75 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 135384202
• Molecular Formula: C27H33N9O10S2
• Molecular Weight: 707.75 g/mol
• Exact Mass: 707.18
• IUPAC Name: [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1nc(NCCCN)ccc1-c1ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(N)n2)C(=O)O)cc1
• InChI: InChI=1S/C27H33N9O10S2/c1-27(2)22(24(38)36(27)46-48(41,42)43)32-23(37)21(17-14-47-26(29)31-17)34-45-19(25(39)40)13-44-16-7-5-15(6-8-16)18-9-10-20(33-35(18)3)30-12-4-11-28/h5-10,14,19,22H,4,11-13,28H2,1-3H3,(H5-,29,30,31,32,33,37,39,40,41,42,43)/b34-21-/t19-,22+/m0/s1
• InChIKey: PVZVYPPORFUJQI-UPKWXMMBSA-N
• XLogP: -0.88
• TPSA: 277.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.75
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135384202) is [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1nc(NCCCN)ccc1-c1ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(N)n2)C(=O)O)cc1.

What is the InChIKey of [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is PVZVYPPORFUJQI-UPKWXMMBSA-N. The full InChI is InChI=1S/C27H33N9O10S2/c1-27(2)22(24(38)36(27)46-48(41,42)43)32-23(37)21(17-14-47-26(29)31-17)34-45-19(25(39)40)13-44-16-7-5-15(6-8-16)18-9-10-20(33-35(18)3)30-12-4-11-28/h5-10,14,19,22H,4,11-13,28H2,1-3H3,(H5-,29,30,31,32,33,37,39,40,41,42,43)/b34-21-/t19-,22+/m0/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 707.75 g/mol, XLogP of -0.88, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-[(1S)-2-[4-[6-(3-aminopropylamino)-2-methylpyridazin-2-ium-3-yl]phenoxy]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 135384202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).