4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide

C28H28N4O6 — CID 23846288

About 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide

4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide (PubChem CID 23846288) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide
• PubChem CID: 23846288
• Molecular Formula: C28H28N4O6
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide
• SMILES: C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)c3ccc(N)cc3)c2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C28H28N4O6/c1-18(5-2-3-14-33)28(36)24-16-23(32(37)38)12-13-25(24)31(27(28)35)17-19-6-4-7-22(15-19)30-26(34)20-8-10-21(29)11-9-20/h2,4-13,15-16,18,33,36H,3,14,17,29H2,1H3,(H,30,34)/b5-2+/t18-,28+/m0/s1
• InChIKey: LCYAKGCZYKPXHN-UXJGILTQSA-N
• XLogP: 3.74
• TPSA: 159.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide?

The IUPAC name of 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide (CID 23846288) is 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide.

What is the SMILES notation for 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide?

The canonical SMILES for 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide is C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)c3ccc(N)cc3)c2)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide?

The InChIKey is LCYAKGCZYKPXHN-UXJGILTQSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-18(5-2-3-14-33)28(36)24-16-23(32(37)38)12-13-25(24)31(27(28)35)17-19-6-4-7-22(15-19)30-26(34)20-8-10-21(29)11-9-20/h2,4-13,15-16,18,33,36H,3,14,17,29H2,1H3,(H,30,34)/b5-2+/t18-,28+/m0/s1.

What are the key properties of 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide?

4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide has a molecular weight of 516.55 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 23846288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).