N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione

C58H67BCl4N8O5S2 — CID 91563672

About N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione (PubChem CID 91563672) has the molecular formula C58H67BCl4N8O5S2 and a molecular weight of 1172.98 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 91563672
• Molecular Formula: C58H67BCl4N8O5S2
• Molecular Weight: 1172.98 g/mol
• Exact Mass: 1170.35
• IUPAC Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione
• SMILES: CB(O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CN(C)CCc2cccs2)CC1.O=C([C@@H](Cc1ccc(Cl)cc1Cl)N1C(=O)CCC1=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
• InChI: InChI=1S/C30H32Cl2N4O3S.C28H35BCl2N4O2S/c31-23-8-7-21(25(32)19-23)18-27(36-28(37)9-10-29(36)38)30(39)35-15-13-34(14-16-35)26-6-2-1-4-22(26)20-33-12-11-24-5-3-17-40-24;1-29(37)32-26(18-21-9-10-23(30)19-25(21)31)28(36)35-15-13-34(14-16-35)27-8-4-3-6-22(27)20-33(2)12-11-24-7-5-17-38-24/h1-8,17,19,27,33H,9-16,18,20H2;3-10,17,19,26,32,37H,11-16,18,20H2,1-2H3/t27-;26-/m11/s1
• InChIKey: XRESJXDODVMUHC-FQNQXDFGSA-N
• XLogP: 9.49
• TPSA: 132.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.98
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione (CID 91563672) is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione is CB(O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CN(C)CCc2cccs2)CC1.O=C([C@@H](Cc1ccc(Cl)cc1Cl)N1C(=O)CCC1=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1.

What is the InChIKey of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione?

The InChIKey is XRESJXDODVMUHC-FQNQXDFGSA-N. The full InChI is InChI=1S/C30H32Cl2N4O3S.C28H35BCl2N4O2S/c31-23-8-7-21(25(32)19-23)18-27(36-28(37)9-10-29(36)38)30(39)35-15-13-34(14-16-35)26-6-2-1-4-22(26)20-33-12-11-24-5-3-17-40-24;1-29(37)32-26(18-21-9-10-23(30)19-25(21)31)28(36)35-15-13-34(14-16-35)27-8-4-3-6-22(27)20-33(2)12-11-24-7-5-17-38-24/h1-8,17,19,27,33H,9-16,18,20H2;3-10,17,19,26,32,37H,11-16,18,20H2,1-2H3/t27-;26-/m11/s1.

What are the key properties of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione?

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione has a molecular weight of 1172.98 g/mol, XLogP of 9.49, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylboronamidic acid;1-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 91563672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).