[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid

C29H39N9O10S2 — CID 145366436

About [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid

[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid (PubChem CID 145366436) has the molecular formula C29H39N9O10S2 and a molecular weight of 737.82 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid
• PubChem CID: 145366436
• Molecular Formula: C29H39N9O10S2
• Molecular Weight: 737.82 g/mol
• Exact Mass: 737.23
• IUPAC Name: [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\OCCOc2ccc3nc(NCCCNCC4CNC4)ccc3c2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.O=CO
• InChI: InChI=1S/C28H37N9O8S2.CH2O2/c1-28(2)24(26(39)37(28)45-47(40,41)42)35-25(38)23(21-16-46-27(29)34-21)36-44-11-10-43-19-5-6-20-18(12-19)4-7-22(33-20)32-9-3-8-30-13-17-14-31-15-17;2-1-3/h4-7,12,16-17,24,30-31H,3,8-11,13-15H2,1-2H3,(H2,29,34)(H,32,33)(H,35,38)(H,40,41,42);1H,(H,2,3)/b36-23-;/t24-;/m1./s1
• InChIKey: VJUCZNNVIXWJMR-AJQHSONMSA-N
• XLogP: 0.22
• TPSA: 269.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.82
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid?

The IUPAC name of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid (CID 145366436) is [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid?

The canonical SMILES for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid is CC1(C)[C@H](NC(=O)/C(=N\OCCOc2ccc3nc(NCCCNCC4CNC4)ccc3c2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.O=CO.

What is the InChIKey of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid?

The InChIKey is VJUCZNNVIXWJMR-AJQHSONMSA-N. The full InChI is InChI=1S/C28H37N9O8S2.CH2O2/c1-28(2)24(26(39)37(28)45-47(40,41)42)35-25(38)23(21-16-46-27(29)34-21)36-44-11-10-43-19-5-6-20-18(12-19)4-7-22(33-20)32-9-3-8-30-13-17-14-31-15-17;2-1-3/h4-7,12,16-17,24,30-31H,3,8-11,13-15H2,1-2H3,(H2,29,34)(H,32,33)(H,35,38)(H,40,41,42);1H,(H,2,3)/b36-23-;/t24-;/m1./s1.

What are the key properties of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid?

[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid has a molecular weight of 737.82 g/mol, XLogP of 0.22, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[2-[3-(azetidin-3-ylmethylamino)propylamino]quinolin-6-yl]oxyethoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid is sourced from PubChem (CID 145366436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).