N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide

C25H24BrN5O7 — CID 126175414

About N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide

N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide (PubChem CID 126175414) has the molecular formula C25H24BrN5O7 and a molecular weight of 586.40 g/mol. Its IUPAC name is N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide
• PubChem CID: 126175414
• Molecular Formula: C25H24BrN5O7
• Molecular Weight: 586.40 g/mol
• Exact Mass: 585.09
• IUPAC Name: N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide
• SMILES: Cc1ccc(-c2ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)c(Br)c1
• InChI: InChI=1S/C25H24BrN5O7/c1-14(2)8-22(28-24(32)16-10-17(30(34)35)12-18(11-16)31(36)37)25(33)29-27-13-19-5-7-23(38-19)20-6-4-15(3)9-21(20)26/h4-7,9-14,22H,8H2,1-3H3,(H,28,32)(H,29,33)/b27-13-/t22-/m0/s1
• InChIKey: PZMVILWZNKMRNZ-MRGCCAAOSA-N
• XLogP: 5.13
• TPSA: 169.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.40
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide?

The IUPAC name of N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide (CID 126175414) is N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide.

What is the SMILES notation for N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide?

The canonical SMILES for N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide is Cc1ccc(-c2ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)c(Br)c1.

What is the InChIKey of N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide?

The InChIKey is PZMVILWZNKMRNZ-MRGCCAAOSA-N. The full InChI is InChI=1S/C25H24BrN5O7/c1-14(2)8-22(28-24(32)16-10-17(30(34)35)12-18(11-16)31(36)37)25(33)29-27-13-19-5-7-23(38-19)20-6-4-15(3)9-21(20)26/h4-7,9-14,22H,8H2,1-3H3,(H,28,32)(H,29,33)/b27-13-/t22-/m0/s1.

What are the key properties of N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide?

N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 586.40 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 126175414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).