[(3S)-3-[[(2Z)-2-[(1S)-2-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C25H33N9O10S2 — CID 130407357

About [(3S)-3-[[(2Z)-2-[(1S)-2-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-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-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 130407357) has the molecular formula C25H33N9O10S2 and a molecular weight of 683.73 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[(1S)-2-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-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-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 130407357
• Molecular Formula: C25H33N9O10S2
• Molecular Weight: 683.73 g/mol
• Exact Mass: 683.18
• IUPAC Name: [(3S)-3-[[(2Z)-2-[(1S)-2-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: Cn1c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2c[n+]1CC(CN)CN
• InChI: InChI=1S/C25H33N9O10S2/c1-25(2)20(22(36)34(25)44-46(39,40)41)30-21(35)19(16-12-45-24(28)29-16)31-43-18(23(37)38)11-42-15-4-5-17-14(6-15)10-33(32(17)3)9-13(7-26)8-27/h4-6,10,12-13,18,20H,7-9,11,26-27H2,1-3H3,(H4-,28,29,30,35,37,38,39,40,41)/b31-19-/t18-,20+/m0/s1
• InChIKey: UVLGHHCQNZVFHL-QXKZAHJASA-N
• XLogP: -2.21
• TPSA: 283.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.73
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2Z)-2-[(1S)-2-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-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-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 130407357) is [(3S)-3-[[(2Z)-2-[(1S)-2-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-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-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-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-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is Cn1c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)[O-])C3(C)C)c3csc(N)n3)C(=O)O)cc2c[n+]1CC(CN)CN.

What is the InChIKey of [(3S)-3-[[(2Z)-2-[(1S)-2-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is UVLGHHCQNZVFHL-QXKZAHJASA-N. The full InChI is InChI=1S/C25H33N9O10S2/c1-25(2)20(22(36)34(25)44-46(39,40)41)30-21(35)19(16-12-45-24(28)29-16)31-43-18(23(37)38)11-42-15-4-5-17-14(6-15)10-33(32(17)3)9-13(7-26)8-27/h4-6,10,12-13,18,20H,7-9,11,26-27H2,1-3H3,(H4-,28,29,30,35,37,38,39,40,41)/b31-19-/t18-,20+/m0/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[(1S)-2-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-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-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-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 683.73 g/mol, XLogP of -2.21, 15 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-[2-[3-amino-2-(aminomethyl)propyl]-1-methylindazol-2-ium-5-yl]oxy-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 130407357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).