[(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium

C25H25N4O6S+ — CID 176708724

About [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium

[(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium (PubChem CID 176708724) has the molecular formula C25H25N4O6S+ and a molecular weight of 509.56 g/mol. Its IUPAC name is [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium.

Molecular Properties

• Compound Name: [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium
• PubChem CID: 176708724
• Molecular Formula: C25H25N4O6S+
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.15
• IUPAC Name: [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium
• SMILES: C[C@@H](NC(=O)c1ccccc1CCC(=O)NN[N+](=O)[C@@H]1O[C@H]1C(=O)O)c1cccc(-c2cccs2)c1
• InChI: InChI=1S/C25H24N4O6S/c1-15(17-7-4-8-18(14-17)20-10-5-13-36-20)26-23(31)19-9-3-2-6-16(19)11-12-21(30)27-28-29(34)24-22(35-24)25(32)33/h2-10,13-15,22,24H,11-12H2,1H3,(H3-,26,27,28,30,31,32,33,34)/p+1/t15-,22-,24-/m1/s1
• InChIKey: ROJVLQRYFZAAGM-PKAUSPCKSA-O
• XLogP: 2.96
• TPSA: 140.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium?

The IUPAC name of [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium (CID 176708724) is [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium.

What is the SMILES notation for [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium?

The canonical SMILES for [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium is C[C@@H](NC(=O)c1ccccc1CCC(=O)NN[N+](=O)[C@@H]1O[C@H]1C(=O)O)c1cccc(-c2cccs2)c1.

What is the InChIKey of [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium?

The InChIKey is ROJVLQRYFZAAGM-PKAUSPCKSA-O. The full InChI is InChI=1S/C25H24N4O6S/c1-15(17-7-4-8-18(14-17)20-10-5-13-36-20)26-23(31)19-9-3-2-6-16(19)11-12-21(30)27-28-29(34)24-22(35-24)25(32)33/h2-10,13-15,22,24H,11-12H2,1H3,(H3-,26,27,28,30,31,32,33,34)/p+1/t15-,22-,24-/m1/s1.

What are the key properties of [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium?

[(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium has a molecular weight of 509.56 g/mol, XLogP of 2.96, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-carboxyoxiran-2-yl]-oxo-[2-[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]azanium is sourced from PubChem (CID 176708724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).