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

C33H35N3O5 — CID 23817853

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

(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (PubChem CID 23817853) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.

Molecular Properties

• Compound Name: (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
• PubChem CID: 23817853
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-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(N3CCC3=O)c2)c2ccccc21
• InChI: InChI=1S/C33H35N3O5/c1-24(9-7-16-30(38)34(19-20-37)22-25-10-3-2-4-11-25)33(41)28-14-5-6-15-29(28)36(32(33)40)23-26-12-8-13-27(21-26)35-18-17-31(35)39/h2-15,21,24,37,41H,16-20,22-23H2,1H3/b9-7+/t24-,33+/m1/s1
• InChIKey: HAGPOPRVCTURJO-OKSSKAFHSA-N
• XLogP: 3.76
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide (CID 23817853) is (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide.

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

The canonical SMILES for (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-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(N3CCC3=O)c2)c2ccccc21.

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

The InChIKey is HAGPOPRVCTURJO-OKSSKAFHSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-24(9-7-16-30(38)34(19-20-37)22-25-10-3-2-4-11-25)33(41)28-14-5-6-15-29(28)36(32(33)40)23-26-12-8-13-27(21-26)35-18-17-31(35)39/h2-15,21,24,37,41H,16-20,22-23H2,1H3/b9-7+/t24-,33+/m1/s1.

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

(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide has a molecular weight of 553.66 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide is sourced from PubChem (CID 23817853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).