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

C34H38N4O5 — CID 23760064

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

(E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23760064) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is (E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

• Compound Name: (E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• PubChem CID: 23760064
• Molecular Formula: C34H38N4O5
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28
• IUPAC Name: (E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• SMILES: C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3CCNCC3=O)cc21
• InChI: InChI=1S/C34H38N4O5/c1-25(9-8-14-31(40)36(19-20-39)23-26-10-4-2-5-11-26)34(43)29-21-28(37-18-17-35-22-32(37)41)15-16-30(29)38(33(34)42)24-27-12-6-3-7-13-27/h2-13,15-16,21,25,35,39,43H,14,17-20,22-24H2,1H3/b9-8+/t25-,34+/m0/s1
• InChIKey: JNSLGMLUYSUYQD-MBACXMKGSA-N
• XLogP: 2.96
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
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-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The IUPAC name of (E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23760064) is (E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

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

The canonical SMILES for (E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is C[C@@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(N3CCNCC3=O)cc21.

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

The InChIKey is JNSLGMLUYSUYQD-MBACXMKGSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-25(9-8-14-31(40)36(19-20-39)23-26-10-4-2-5-11-26)34(43)29-21-28(37-18-17-35-22-32(37)41)15-16-30(29)38(33(34)42)24-27-12-6-3-7-13-27/h2-13,15-16,21,25,35,39,43H,14,17-20,22-24H2,1H3/b9-8+/t25-,34+/m0/s1.

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

(E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 582.70 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23760064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).