[(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid

C27H31F3N8O12S2 — CID 172956294

About [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid

[(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid (PubChem CID 172956294) has the molecular formula C27H31F3N8O12S2 and a molecular weight of 780.72 g/mol. Its IUPAC name is [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid
• PubChem CID: 172956294
• Molecular Formula: C27H31F3N8O12S2
• Molecular Weight: 780.72 g/mol
• Exact Mass: 780.15
• IUPAC Name: [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc(-n3cc[n+](CCCN)c3)nc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-].O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30N8O10S2.C2HF3O2/c1-25(2)16(22(35)33(25)43-45(38,39)40)10-18(34)21(17-13-44-24(27)29-17)30-42-19(23(36)37)12-41-15-4-5-20(28-11-15)32-9-8-31(14-32)7-3-6-26;3-2(4,5)1(6)7/h4-5,8-9,11,13-14,16,19H,3,6-7,10,12,26H2,1-2H3,(H3-,27,29,36,37,38,39,40);(H,6,7)/b30-21-;/t16-,19+;/m1./s1
• InChIKey: DDEUQMCPSPZLKV-UHALQZQRSA-N
• XLogP: 0.02
• TPSA: 295.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.72
LogP ≤ 5	0.02
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-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid (CID 172956294) is [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid is CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc(-n3cc[n+](CCCN)c3)nc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)[O-].O=C(O)C(F)(F)F.

What is the InChIKey of [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid?

The InChIKey is DDEUQMCPSPZLKV-UHALQZQRSA-N. The full InChI is InChI=1S/C25H30N8O10S2.C2HF3O2/c1-25(2)16(22(35)33(25)43-45(38,39)40)10-18(34)21(17-13-44-24(27)29-17)30-42-19(23(36)37)12-41-15-4-5-20(28-11-15)32-9-8-31(14-32)7-3-6-26;3-2(4,5)1(6)7/h4-5,8-9,11,13-14,16,19H,3,6-7,10,12,26H2,1-2H3,(H3-,27,29,36,37,38,39,40);(H,6,7)/b30-21-;/t16-,19+;/m1./s1.

What are the key properties of [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid?

[(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 780.72 g/mol, XLogP of 0.02, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3Z)-3-[(1S)-2-[[6-[3-(3-aminopropyl)imidazol-3-ium-1-yl]-3-pyridinyl]oxy]-1-carboxyethoxy]imino-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172956294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).