[(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid

C34H44N10O12S2 — CID 175786537

About [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid

[(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid (PubChem CID 175786537) has the molecular formula C34H44N10O12S2 and a molecular weight of 848.92 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid
• PubChem CID: 175786537
• Molecular Formula: C34H44N10O12S2
• Molecular Weight: 848.92 g/mol
• Exact Mass: 848.26
• IUPAC Name: [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid
• SMILES: C[n+]1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(N)n2)C(=O)O)O3)cnc1N(CCN)CC1CNC1.O=CO
• InChI: InChI=1S/C33H42N10O10S2.CH2O2/c1-32(2)26(28(45)43(32)53-55(48,49)50)39-27(44)25(22-17-54-30(35)38-22)40-52-33(3,29(46)47)24-8-6-20-11-19(5-7-23(20)51-24)21-14-37-31(41(4)16-21)42(10-9-34)15-18-12-36-13-18;2-1-3/h5,7,11,14,16-18,24,26,36H,6,8-10,12-13,15,34H2,1-4H3,(H4-,35,38,39,44,46,47,48,49,50);1H,(H,2,3)/b40-25-;/t24-,26-,33+;/m1./s1
• InChIKey: URIDIMVUFRZPRC-HFIFJHIMSA-N
• XLogP: -1.25
• TPSA: 318.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.92
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid?

The IUPAC name of [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid (CID 175786537) is [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid?

The canonical SMILES for [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid is C[n+]1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(N)n2)C(=O)O)O3)cnc1N(CCN)CC1CNC1.O=CO.

What is the InChIKey of [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid?

The InChIKey is URIDIMVUFRZPRC-HFIFJHIMSA-N. The full InChI is InChI=1S/C33H42N10O10S2.CH2O2/c1-32(2)26(28(45)43(32)53-55(48,49)50)39-27(44)25(22-17-54-30(35)38-22)40-52-33(3,29(46)47)24-8-6-20-11-19(5-7-23(20)51-24)21-14-37-31(41(4)16-21)42(10-9-34)15-18-12-36-13-18;2-1-3/h5,7,11,14,16-18,24,26,36H,6,8-10,12-13,15,34H2,1-4H3,(H4-,35,38,39,44,46,47,48,49,50);1H,(H,2,3)/b40-25-;/t24-,26-,33+;/m1./s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid?

[(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid has a molecular weight of 848.92 g/mol, XLogP of -1.25, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[2-aminoethyl(azetidin-3-ylmethyl)amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-1-carboxyethoxy]imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;formic acid is sourced from PubChem (CID 175786537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).