(E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

C38H39N3O6 — CID 23985931

About (E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

(E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23985931) has the molecular formula C38H39N3O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is (E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

• Compound Name: (E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• PubChem CID: 23985931
• Molecular Formula: C38H39N3O6
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.28
• IUPAC Name: (E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• SMILES: COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2Cc1cccc(N(C=O)c2ccccc2)c1
• InChI: InChI=1S/C38H39N3O6/c1-28(11-9-18-36(44)39(21-22-42)25-29-12-5-3-6-13-29)38(46)34-24-33(47-2)19-20-35(34)40(37(38)45)26-30-14-10-17-32(23-30)41(27-43)31-15-7-4-8-16-31/h3-17,19-20,23-24,27-28,42,46H,18,21-22,25-26H2,1-2H3/b11-9+/t28-,38+/m1/s1
• InChIKey: JTHIPVSCNHOYST-HVZNOSRDSA-N
• XLogP: 5.33
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23985931) is (E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

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

The canonical SMILES for (E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2Cc1cccc(N(C=O)c2ccccc2)c1.

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

The InChIKey is JTHIPVSCNHOYST-HVZNOSRDSA-N. The full InChI is InChI=1S/C38H39N3O6/c1-28(11-9-18-36(44)39(21-22-42)25-29-12-5-3-6-13-29)38(46)34-24-33(47-2)19-20-35(34)40(37(38)45)26-30-14-10-17-32(23-30)41(27-43)31-15-7-4-8-16-31/h3-17,19-20,23-24,27-28,42,46H,18,21-22,25-26H2,1-2H3/b11-9+/t28-,38+/m1/s1.

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

(E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 633.75 g/mol, XLogP of 5.33, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5R)-N-benzyl-5-[(3S)-1-[[3-(N-formylanilino)phenyl]methyl]-3-hydroxy-5-methoxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23985931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).