(E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

C45H51BrN4O7 — CID 23759893

About (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

(E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23759893) has the molecular formula C45H51BrN4O7 and a molecular weight of 839.83 g/mol. Its IUPAC name is (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

• Compound Name: (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• PubChem CID: 23759893
• Molecular Formula: C45H51BrN4O7
• Molecular Weight: 839.83 g/mol
• Exact Mass: 838.29
• IUPAC Name: (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc3ccccc3)c3cc(Br)ccc32)cc1
• InChI: InChI=1S/C45H51BrN4O7/c1-3-57-37-19-21-40-34(26-37)27-39(47-22-7-8-24-51)43(54)50(40)36-17-14-33(15-18-36)30-49-41-20-16-35(46)28-38(41)45(56,44(49)55)31(2)10-9-13-42(53)48(23-25-52)29-32-11-5-4-6-12-32/h4-6,9-12,14-21,26,28,31,39,47,51-52,56H,3,7-8,13,22-25,27,29-30H2,1-2H3/b10-9+/t31-,39?,45+/m0/s1
• InChIKey: CEWPDNZRYAZTFN-IXLRVZOYSA-N
• XLogP: 6.14
• TPSA: 142.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.83
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The IUPAC name of (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23759893) is (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

What is the SMILES notation for (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The canonical SMILES for (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc3ccccc3)c3cc(Br)ccc32)cc1.

What is the InChIKey of (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The InChIKey is CEWPDNZRYAZTFN-IXLRVZOYSA-N. The full InChI is InChI=1S/C45H51BrN4O7/c1-3-57-37-19-21-40-34(26-37)27-39(47-22-7-8-24-51)43(54)50(40)36-17-14-33(15-18-36)30-49-41-20-16-35(46)28-38(41)45(56,44(49)55)31(2)10-9-13-42(53)48(23-25-52)29-32-11-5-4-6-12-32/h4-6,9-12,14-21,26,28,31,39,47,51-52,56H,3,7-8,13,22-25,27,29-30H2,1-2H3/b10-9+/t31-,39?,45+/m0/s1.

What are the key properties of (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

(E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 839.83 g/mol, XLogP of 6.14, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S)-N-benzyl-5-[(3R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23759893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).