[(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C31H39N9O10S2 — CID 172949663

About [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 172949663) has the molecular formula C31H39N9O10S2 and a molecular weight of 761.84 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 172949663
• Molecular Formula: C31H39N9O10S2
• Molecular Weight: 761.84 g/mol
• Exact Mass: 761.23
• IUPAC Name: [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)cnc1N(CCN)CC1CNC1
• InChI: InChI=1S/C31H39N9O10S2/c1-31(2)22(27(42)40(31)50-52(45,46)47)10-24(41)26(23-17-51-29(33)36-23)37-49-25(28(43)44)16-48-21-6-4-19(5-7-21)20-13-35-30(38(3)15-20)39(9-8-32)14-18-11-34-12-18/h4-7,13,15,17-18,22,25,34H,8-12,14,16,32H2,1-3H3,(H3-,33,36,43,44,45,46,47)/b37-26-/t22-,25?/m1/s1
• InChIKey: FORFAJVMTLGOQE-WCOFMLDQSA-N
• XLogP: -0.56
• TPSA: 268.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.84
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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': '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-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 172949663) is [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2)cnc1N(CCN)CC1CNC1.

What is the InChIKey of [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is FORFAJVMTLGOQE-WCOFMLDQSA-N. The full InChI is InChI=1S/C31H39N9O10S2/c1-31(2)22(27(42)40(31)50-52(45,46)47)10-24(41)26(23-17-51-29(33)36-23)37-49-25(28(43)44)16-48-21-6-4-19(5-7-21)20-13-35-30(38(3)15-20)39(9-8-32)14-18-11-34-12-18/h4-7,13,15,17-18,22,25,34H,8-12,14,16,32H2,1-3H3,(H3-,33,36,43,44,45,46,47)/b37-26-/t22-,25?/m1/s1.

What are the key properties of [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 761.84 g/mol, XLogP of -0.56, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-[2-[4-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]phenoxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 172949663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).