N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

C45H44N8O5 — CID 23817657

About N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23817657) has the molecular formula C45H44N8O5 and a molecular weight of 776.90 g/mol. Its IUPAC name is N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23817657
• Molecular Formula: C45H44N8O5
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.34
• IUPAC Name: N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• SMILES: C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc21
• InChI: InChI=1S/C45H44N8O5/c1-29(8-6-7-20-52-28-35(19-21-54)50-51-52)45(58)38-24-34(49-43(56)23-32-26-47-40-12-5-3-10-37(32)40)17-18-41(38)53(44(45)57)27-30-13-15-33(16-14-30)48-42(55)22-31-25-46-39-11-4-2-9-36(31)39/h2-6,8-18,24-26,28-29,46-47,54,58H,7,19-23,27H2,1H3,(H,48,55)(H,49,56)/b8-6+/t29-,45+/m0/s1
• InChIKey: DIYMWRZHJCJBRY-LQLITJHJSA-N
• XLogP: 6.15
• TPSA: 181.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	6
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-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23817657) is N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc21.

What is the InChIKey of N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is DIYMWRZHJCJBRY-LQLITJHJSA-N. The full InChI is InChI=1S/C45H44N8O5/c1-29(8-6-7-20-52-28-35(19-21-54)50-51-52)45(58)38-24-34(49-43(56)23-32-26-47-40-12-5-3-10-37(32)40)17-18-41(38)53(44(45)57)27-30-13-15-33(16-14-30)48-42(55)22-31-25-46-39-11-4-2-9-36(31)39/h2-6,8-18,24-26,28-29,46-47,54,58H,7,19-23,27H2,1H3,(H,48,55)(H,49,56)/b8-6+/t29-,45+/m0/s1.

What are the key properties of N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 776.90 g/mol, XLogP of 6.15, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23817657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).