1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine

C30H31N4O5S- — CID 68589523

About 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine

1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine (PubChem CID 68589523) has the molecular formula C30H31N4O5S- and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine.

Molecular Properties

• Compound Name: 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine
• PubChem CID: 68589523
• Molecular Formula: C30H31N4O5S-
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.20
• IUPAC Name: 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine
• SMILES: CC(CC(=O)O)N(N1CCN(c2ccc(C#Cc3cccc(C(=O)NCc4ccccc4)c3)cc2)CC1)S(=O)[O-]
• InChI: InChI=1S/C30H32N4O5S/c1-23(20-29(35)36)34(40(38)39)33-18-16-32(17-19-33)28-14-12-24(13-15-28)10-11-25-8-5-9-27(21-25)30(37)31-22-26-6-3-2-4-7-26/h2-9,12-15,21,23H,16-20,22H2,1H3,(H,31,37)(H,35,36)(H,38,39)/p-1
• InChIKey: UDJDQLDZRXYRJF-UHFFFAOYSA-M
• XLogP: 3.01
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine?

The IUPAC name of 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine (CID 68589523) is 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine.

What is the SMILES notation for 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine?

The canonical SMILES for 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine is CC(CC(=O)O)N(N1CCN(c2ccc(C#Cc3cccc(C(=O)NCc4ccccc4)c3)cc2)CC1)S(=O)[O-].

What is the InChIKey of 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine?

The InChIKey is UDJDQLDZRXYRJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32N4O5S/c1-23(20-29(35)36)34(40(38)39)33-18-16-32(17-19-33)28-14-12-24(13-15-28)10-11-25-8-5-9-27(21-25)30(37)31-22-26-6-3-2-4-7-26/h2-9,12-15,21,23H,16-20,22H2,1H3,(H,31,37)(H,35,36)(H,38,39)/p-1.

What are the key properties of 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine?

1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine has a molecular weight of 559.67 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]-4-[1-carboxypropan-2-yl(sulfinato)amino]piperazine is sourced from PubChem (CID 68589523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).