[(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate

C31H40N10O12S2 — CID 170546831

About [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate

[(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate (PubChem CID 170546831) has the molecular formula C31H40N10O12S2 and a molecular weight of 808.85 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate
• PubChem CID: 170546831
• Molecular Formula: C31H40N10O12S2
• Molecular Weight: 808.85 g/mol
• Exact Mass: 808.23
• IUPAC Name: [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate
• 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)cnc1NC(CN)C[NH3+].O=C[O-]
• InChI: InChI=1S/C30H38N10O10S2.CH2O2/c1-29(2)23(25(42)40(29)50-52(45,46)47)37-24(41)22(19-14-51-27(33)36-19)38-49-30(3,26(43)44)21-8-6-16-9-15(5-7-20(16)48-21)17-12-34-28(39(4)13-17)35-18(10-31)11-32;2-1-3/h5,7,9,12-14,18,21,23H,6,8,10-11,31-32H2,1-4H3,(H5,33,36,37,41,43,44,45,46,47);1H,(H,2,3)/b38-22-;/t21-,23-,30+;/m1./s1
• InChIKey: ACQVXEBPDXDQPX-QFZNBYMBSA-N
• XLogP: -3.59
• TPSA: 345.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.85
LogP ≤ 5	-3.59
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-[(1-amino-3-azaniumylpropan-2-yl)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 formate?

The IUPAC name of [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate (CID 170546831) is [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate?

The canonical SMILES for [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate 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)cnc1NC(CN)C[NH3+].O=C[O-].

What is the InChIKey of [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate?

The InChIKey is ACQVXEBPDXDQPX-QFZNBYMBSA-N. The full InChI is InChI=1S/C30H38N10O10S2.CH2O2/c1-29(2)23(25(42)40(29)50-52(45,46)47)37-24(41)22(19-14-51-27(33)36-19)38-49-30(3,26(43)44)21-8-6-16-9-15(5-7-20(16)48-21)17-12-34-28(39(4)13-17)35-18(10-31)11-32;2-1-3/h5,7,9,12-14,18,21,23H,6,8,10-11,31-32H2,1-4H3,(H5,33,36,37,41,43,44,45,46,47);1H,(H,2,3)/b38-22-;/t21-,23-,30+;/m1./s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate?

[(3S)-3-[[(2Z)-2-[(1S)-1-[(2R)-6-[2-[(1-amino-3-azaniumylpropan-2-yl)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 formate has a molecular weight of 808.85 g/mol, XLogP of -3.59, 14 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-[(1-amino-3-azaniumylpropan-2-yl)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 formate is sourced from PubChem (CID 170546831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).