(3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C32H33N5O5 — CID 58053308

About (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

(3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58053308) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 58053308
• Molecular Formula: C32H33N5O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.25
• IUPAC Name: (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc(/C(=N\O)N5CCN(C)CC5)cc4)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C32H33N5O5/c1-35-13-15-36(16-14-35)29(34-41)23-5-3-21(4-6-23)22-7-10-25(11-8-22)32(18-28(38)33-31(32)40)20-37-19-24-9-12-26(42-2)17-27(24)30(37)39/h3-12,17,41H,13-16,18-20H2,1-2H3,(H,33,38,40)/b34-29+/t32-/m1/s1
• InChIKey: AKOGVJRYWMTJNQ-BJEWIVHGSA-N
• XLogP: 2.69
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58053308) is (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc(/C(=N\O)N5CCN(C)CC5)cc4)cc3)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The InChIKey is AKOGVJRYWMTJNQ-BJEWIVHGSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-35-13-15-36(16-14-35)29(34-41)23-5-3-21(4-6-23)22-7-10-25(11-8-22)32(18-28(38)33-31(32)40)20-37-19-24-9-12-26(42-2)17-27(24)30(37)39/h3-12,17,41H,13-16,18-20H2,1-2H3,(H,33,38,40)/b34-29+/t32-/m1/s1.

What are the key properties of (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

(3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 567.65 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).