(E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

C33H42N2O4 — CID 23985605

About (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

(E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23985605) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

• Compound Name: (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• PubChem CID: 23985605
• Molecular Formula: C33H42N2O4
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.31
• IUPAC Name: (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C33H42N2O4/c1-25(2)12-10-13-26(3)20-21-35-30-18-9-8-17-29(30)33(39,32(35)38)27(4)14-11-19-31(37)34(22-23-36)24-28-15-6-5-7-16-28/h5-9,11-12,14-18,20,27,36,39H,10,13,19,21-24H2,1-4H3/b14-11+,26-20+/t27-,33+/m0/s1
• InChIKey: PKBRNQCBNVALTN-WCHLKIIXSA-N
• XLogP: 5.52
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The IUPAC name of (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23985605) is (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

What is the SMILES notation for (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The canonical SMILES for (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is CC(C)=CCC/C(C)=C/CN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2ccccc21.

What is the InChIKey of (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The InChIKey is PKBRNQCBNVALTN-WCHLKIIXSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-25(2)12-10-13-26(3)20-21-35-30-18-9-8-17-29(30)33(39,32(35)38)27(4)14-11-19-31(37)34(22-23-36)24-28-15-6-5-7-16-28/h5-9,11-12,14-18,20,27,36,39H,10,13,19,21-24H2,1-4H3/b14-11+,26-20+/t27-,33+/m0/s1.

What are the key properties of (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

(E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 530.71 g/mol, XLogP of 5.52, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23985605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).