N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide

C45H42N6O5 — CID 23985724

About N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide

N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide (PubChem CID 23985724) has the molecular formula C45H42N6O5 and a molecular weight of 746.87 g/mol. Its IUPAC name is N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide
• PubChem CID: 23985724
• Molecular Formula: C45H42N6O5
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.32
• IUPAC Name: N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide
• SMILES: C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)c3ccccc3)c2)c2ccc(NC(=O)c3ccccc3)cc21
• InChI: InChI=1S/C45H42N6O5/c1-31(14-11-12-25-50-29-40(48-49-50)38(30-52)33-16-5-2-6-17-33)45(56)39-27-37(47-43(54)35-20-9-4-10-21-35)23-24-41(39)51(44(45)55)28-32-15-13-22-36(26-32)46-42(53)34-18-7-3-8-19-34/h2-11,13-24,26-27,29,31,38,52,56H,12,25,28,30H2,1H3,(H,46,53)(H,47,54)/b14-11+/t31-,38?,45+/m0/s1
• InChIKey: OGKWANKTBBXPBB-KHLOIZQLSA-N
• XLogP: 6.92
• TPSA: 149.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide (CID 23985724) is N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide.

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

The canonical SMILES for N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide is C[C@@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)c3ccccc3)c2)c2ccc(NC(=O)c3ccccc3)cc21.

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

The InChIKey is OGKWANKTBBXPBB-KHLOIZQLSA-N. The full InChI is InChI=1S/C45H42N6O5/c1-31(14-11-12-25-50-29-40(48-49-50)38(30-52)33-16-5-2-6-17-33)45(56)39-27-37(47-43(54)35-20-9-4-10-21-35)23-24-41(39)51(44(45)55)28-32-15-13-22-36(26-32)46-42(53)34-18-7-3-8-19-34/h2-11,13-24,26-27,29,31,38,52,56H,12,25,28,30H2,1H3,(H,46,53)(H,47,54)/b14-11+/t31-,38?,45+/m0/s1.

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

N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide has a molecular weight of 746.87 g/mol, XLogP of 6.92, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(3-benzamidophenyl)methyl]-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzamide is sourced from PubChem (CID 23985724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).