[3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid

C31H45N9O10S2 — CID 168891527

About [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid

[3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid (PubChem CID 168891527) has the molecular formula C31H45N9O10S2 and a molecular weight of 767.89 g/mol. Its IUPAC name is [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid.

Molecular Properties

• Compound Name: [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid
• PubChem CID: 168891527
• Molecular Formula: C31H45N9O10S2
• Molecular Weight: 767.89 g/mol
• Exact Mass: 767.27
• IUPAC Name: [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid
• SMILES: CC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C1CCc2cc(/C(N)=N/C3CCN(CCCN)CC3)ccc2O1.O=CO
• InChI: InChI=1S/C30H43N9O8S2.CH2O2/c1-17(22-7-5-18-15-19(6-8-23(18)45-22)26(32)34-20-9-13-38(14-10-20)12-4-11-31)46-37-24(21-16-48-29(33)35-21)27(40)36-25-28(41)39(30(25,2)3)47-49(42,43)44;2-1-3/h6,8,15-17,20,22,25H,4-5,7,9-14,31H2,1-3H3,(H2,32,34)(H2,33,35)(H,36,40)(H,42,43,44);1H,(H,2,3)/b37-24-
• InChIKey: PRXIJXMNEWSSHW-VZTXLAHOSA-N
• XLogP: 0.29
• TPSA: 287.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.89
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid?

The IUPAC name of [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid (CID 168891527) is [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid.

What is the SMILES notation for [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid?

The canonical SMILES for [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid is CC(O/N=C(\C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)C1CCc2cc(/C(N)=N/C3CCN(CCCN)CC3)ccc2O1.O=CO.

What is the InChIKey of [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid?

The InChIKey is PRXIJXMNEWSSHW-VZTXLAHOSA-N. The full InChI is InChI=1S/C30H43N9O8S2.CH2O2/c1-17(22-7-5-18-15-19(6-8-23(18)45-22)26(32)34-20-9-13-38(14-10-20)12-4-11-31)46-37-24(21-16-48-29(33)35-21)27(40)36-25-28(41)39(30(25,2)3)47-49(42,43)44;2-1-3/h6,8,15-17,20,22,25H,4-5,7,9-14,31H2,1-3H3,(H2,32,34)(H2,33,35)(H,36,40)(H,42,43,44);1H,(H,2,3)/b37-24-;.

What are the key properties of [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid?

[3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid has a molecular weight of 767.89 g/mol, XLogP of 0.29, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[1-[6-[N'-[1-(3-aminopropyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]ethoxyimino]-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;formic acid is sourced from PubChem (CID 168891527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).