(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

C44H54N4O6 — CID 23902049

About (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (PubChem CID 23902049) has the molecular formula C44H54N4O6 and a molecular weight of 734.94 g/mol. Its IUPAC name is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.

Molecular Properties

• Compound Name: (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
• PubChem CID: 23902049
• Molecular Formula: C44H54N4O6
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.40
• IUPAC Name: (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
• SMILES: C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc(N3CCCCCCC3=O)cc21
• InChI: InChI=1S/C44H54N4O6/c1-33(15-13-22-40(50)45(27-28-49)31-34-16-7-6-8-17-34)44(54)38-30-37(47-26-12-5-3-10-21-42(47)52)23-24-39(38)48(43(44)53)32-35-18-14-19-36(29-35)46-25-11-4-2-9-20-41(46)51/h6-8,13-19,23-24,29-30,33,49,54H,2-5,9-12,20-22,25-28,31-32H2,1H3/b15-13+/t33-,44+/m0/s1
• InChIKey: QOECMBOVBVFNOL-NQGALZNJSA-N
• XLogP: 6.62
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

The IUPAC name of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (CID 23902049) is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.

What is the SMILES notation for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

The canonical SMILES for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2cccc(N3CCCCCCC3=O)c2)c2ccc(N3CCCCCCC3=O)cc21.

What is the InChIKey of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

The InChIKey is QOECMBOVBVFNOL-NQGALZNJSA-N. The full InChI is InChI=1S/C44H54N4O6/c1-33(15-13-22-40(50)45(27-28-49)31-34-16-7-6-8-17-34)44(54)38-30-37(47-26-12-5-3-10-21-42(47)52)23-24-39(38)48(43(44)53)32-35-18-14-19-36(29-35)46-25-11-4-2-9-20-41(46)51/h6-8,13-19,23-24,29-30,33,49,54H,2-5,9-12,20-22,25-28,31-32H2,1H3/b15-13+/t33-,44+/m0/s1.

What are the key properties of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide has a molecular weight of 734.94 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is sourced from PubChem (CID 23902049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).