2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide

C31H35N7O4 — CID 15489577

About 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide

2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide (PubChem CID 15489577) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide
• PubChem CID: 15489577
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide
• SMILES: CC(C)[C@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)N/N=C/c2ccccc2)C(C)C)n1)C(=O)N/N=C/c1ccccc1
• InChI: InChI=1S/C31H35N7O4/c1-20(2)26(30(41)37-32-18-22-12-7-5-8-13-22)35-28(39)24-16-11-17-25(34-24)29(40)36-27(21(3)4)31(42)38-33-19-23-14-9-6-10-15-23/h5-21,26-27H,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/b32-18+,33-19+/t26-,27-/m0/s1
• InChIKey: PVEWSUJTDCZMTL-ZSFGCHEZSA-N
• XLogP: 2.89
• TPSA: 154.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide?

The IUPAC name of 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide (CID 15489577) is 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide.

What is the SMILES notation for 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide?

The canonical SMILES for 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide is CC(C)[C@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)N/N=C/c2ccccc2)C(C)C)n1)C(=O)N/N=C/c1ccccc1.

What is the InChIKey of 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide?

The InChIKey is PVEWSUJTDCZMTL-ZSFGCHEZSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-20(2)26(30(41)37-32-18-22-12-7-5-8-13-22)35-28(39)24-16-11-17-25(34-24)29(40)36-27(21(3)4)31(42)38-33-19-23-14-9-6-10-15-23/h5-21,26-27H,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)/b32-18+,33-19+/t26-,27-/m0/s1.

What are the key properties of 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide?

2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide has a molecular weight of 569.67 g/mol, XLogP of 2.89, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N-bis[(2S)-1-[(2E)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 15489577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).