(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

C56H62N8O6 — CID 23874214

About (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (PubChem CID 23874214) has the molecular formula C56H62N8O6 and a molecular weight of 943.16 g/mol. Its IUPAC name is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-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-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
• PubChem CID: 23874214
• Molecular Formula: C56H62N8O6
• Molecular Weight: 943.16 g/mol
• Exact Mass: 942.48
• IUPAC Name: (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-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(N3CN(c4ccccc4)C4(CCNCC4)C3=O)c2)c2ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc21
• InChI: InChI=1S/C56H62N8O6/c1-41(13-11-22-50(66)59(33-34-65)37-42-14-5-2-6-15-42)56(70)48-36-47(62-40-64(45-19-9-4-10-20-45)55(52(62)68)27-31-58-32-28-55)23-24-49(48)60(53(56)69)38-43-16-12-21-46(35-43)61-39-63(44-17-7-3-8-18-44)54(51(61)67)25-29-57-30-26-54/h2-21,23-24,35-36,41,57-58,65,70H,22,25-34,37-40H2,1H3/b13-11+/t41-,56+/m0/s1
• InChIKey: KOUWANAMPBPABI-VMIHCOLFSA-N
• XLogP: 5.89
• TPSA: 152.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.16
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-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-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (CID 23874214) is (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-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-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-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-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-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(N3CN(c4ccccc4)C4(CCNCC4)C3=O)c2)c2ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc21.

What is the InChIKey of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

The InChIKey is KOUWANAMPBPABI-VMIHCOLFSA-N. The full InChI is InChI=1S/C56H62N8O6/c1-41(13-11-22-50(66)59(33-34-65)37-42-14-5-2-6-15-42)56(70)48-36-47(62-40-64(45-19-9-4-10-20-45)55(52(62)68)27-31-58-32-28-55)23-24-49(48)60(53(56)69)38-43-16-12-21-46(35-43)61-39-63(44-17-7-3-8-18-44)54(51(61)67)25-29-57-30-26-54/h2-21,23-24,35-36,41,57-58,65,70H,22,25-34,37-40H2,1H3/b13-11+/t41-,56+/m0/s1.

What are the key properties of (E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide?

(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide has a molecular weight of 943.16 g/mol, XLogP of 5.89, 14 rotatable bonds, 4 hydrogen bond donors, and 10 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-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-1-[[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is sourced from PubChem (CID 23874214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).