4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide

C31H32N6O4 — CID 23817528

About 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide

4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide (PubChem CID 23817528) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide
• PubChem CID: 23817528
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide
• SMILES: C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3)cc21
• InChI: InChI=1S/C31H32N6O4/c1-20(7-5-6-16-37-18-28(35-36-37)25(19-38)21-8-3-2-4-9-21)31(41)26-17-24(14-15-27(26)34-30(31)40)33-29(39)22-10-12-23(32)13-11-22/h2-5,7-15,17-18,20,25,38,41H,6,16,19,32H2,1H3,(H,33,39)(H,34,40)/b7-5+/t20-,25?,31+/m0/s1
• InChIKey: DYBPEVJBPHLKLA-RTHZPZTLSA-N
• XLogP: 3.66
• TPSA: 155.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide?

The IUPAC name of 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide (CID 23817528) is 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide.

What is the SMILES notation for 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide?

The canonical SMILES for 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)Nc2ccc(NC(=O)c3ccc(N)cc3)cc21.

What is the InChIKey of 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide?

The InChIKey is DYBPEVJBPHLKLA-RTHZPZTLSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-20(7-5-6-16-37-18-28(35-36-37)25(19-38)21-8-3-2-4-9-21)31(41)26-17-24(14-15-27(26)34-30(31)40)33-29(39)22-10-12-23(32)13-11-22/h2-5,7-15,17-18,20,25,38,41H,6,16,19,32H2,1H3,(H,33,39)(H,34,40)/b7-5+/t20-,25?,31+/m0/s1.

What are the key properties of 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide?

4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide has a molecular weight of 552.64 g/mol, XLogP of 3.66, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1H-indol-5-yl]benzamide is sourced from PubChem (CID 23817528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).