N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide

C47H46N4O8 — CID 23759815

About N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide

N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide (PubChem CID 23759815) has the molecular formula C47H46N4O8 and a molecular weight of 794.91 g/mol. Its IUPAC name is N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide
• PubChem CID: 23759815
• Molecular Formula: C47H46N4O8
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.33
• IUPAC Name: N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N4Cc5ccccc5C[C@H]4CO)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)c2)cc1
• InChI: InChI=1S/C47H46N4O8/c1-30(8-6-13-43(53)50-28-35-11-5-4-10-34(35)25-38(50)29-52)47(57)41-26-37(49-45(55)33-16-21-40(59-3)22-17-33)18-23-42(41)51(46(47)56)27-31-9-7-12-36(24-31)48-44(54)32-14-19-39(58-2)20-15-32/h4-12,14-24,26,30,38,52,57H,13,25,27-29H2,1-3H3,(H,48,54)(H,49,55)/b8-6+/t30-,38-,47+/m0/s1
• InChIKey: DDJKAGOWTMNUQI-IZXDBSTLSA-N
• XLogP: 6.47
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide (CID 23759815) is N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N4Cc5ccccc5C[C@H]4CO)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)c2)cc1.

What is the InChIKey of N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide?

The InChIKey is DDJKAGOWTMNUQI-IZXDBSTLSA-N. The full InChI is InChI=1S/C47H46N4O8/c1-30(8-6-13-43(53)50-28-35-11-5-4-10-34(35)25-38(50)29-52)47(57)41-26-37(49-45(55)33-16-21-40(59-3)22-17-33)18-23-42(41)51(46(47)56)27-31-9-7-12-36(24-31)48-44(54)32-14-19-39(58-2)20-15-32/h4-12,14-24,26,30,38,52,57H,13,25,27-29H2,1-3H3,(H,48,54)(H,49,55)/b8-6+/t30-,38-,47+/m0/s1.

What are the key properties of N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide?

N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide has a molecular weight of 794.91 g/mol, XLogP of 6.47, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23759815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).