methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate

C30H32N4O5S — CID 59286048

About methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate

methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate (PubChem CID 59286048) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
• PubChem CID: 59286048
• Molecular Formula: C30H32N4O5S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.21
• IUPAC Name: methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
• SMILES: COC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(C#Cc3cccc(C(=O)NCc4ccccc4)c3)cc2)CC1
• InChI: InChI=1S/C30H32N4O5S/c1-23(30(36)39-2)32-40(37,38)34-19-17-33(18-20-34)28-15-13-24(14-16-28)11-12-25-9-6-10-27(21-25)29(35)31-22-26-7-4-3-5-8-26/h3-10,13-16,21,23,32H,17-20,22H2,1-2H3,(H,31,35)/t23-/m1/s1
• InChIKey: ZXZOKASDNYMDBG-HSZRJFAPSA-N
• XLogP: 2.53
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?

The IUPAC name of methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate (CID 59286048) is methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?

The canonical SMILES for methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate is COC(=O)[C@@H](C)NS(=O)(=O)N1CCN(c2ccc(C#Cc3cccc(C(=O)NCc4ccccc4)c3)cc2)CC1.

What is the InChIKey of methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?

The InChIKey is ZXZOKASDNYMDBG-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-23(30(36)39-2)32-40(37,38)34-19-17-33(18-20-34)28-15-13-24(14-16-28)11-12-25-9-6-10-27(21-25)29(35)31-22-26-7-4-3-5-8-26/h3-10,13-16,21,23,32H,17-20,22H2,1-2H3,(H,31,35)/t23-/m1/s1.

What are the key properties of methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate?

methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate has a molecular weight of 560.68 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate is sourced from PubChem (CID 59286048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).