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

C45H44N6O6 — CID 23985731

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

4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide (PubChem CID 23985731) has the molecular formula C45H44N6O6 and a molecular weight of 764.88 g/mol. Its IUPAC name is 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide
• PubChem CID: 23985731
• Molecular Formula: C45H44N6O6
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.33
• IUPAC Name: 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)c3ccc(N)cc3)c2)c2ccc(NC(=O)c3ccc(N)cc3)cc21
• InChI: InChI=1S/C45H44N6O6/c1-28(6-4-11-41(53)50-26-33-9-3-2-8-32(33)23-38(50)27-52)45(57)39-24-37(49-43(55)31-14-18-35(47)19-15-31)20-21-40(39)51(44(45)56)25-29-7-5-10-36(22-29)48-42(54)30-12-16-34(46)17-13-30/h2-10,12-22,24,28,38,52,57H,11,23,25-27,46-47H2,1H3,(H,48,54)(H,49,55)/b6-4+/t28-,38-,45+/m0/s1
• InChIKey: UCFAFQVIMYENFA-CPFRYECZSA-N
• XLogP: 5.62
• TPSA: 191.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide (CID 23985731) is 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide.

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

The canonical SMILES for 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)c3ccc(N)cc3)c2)c2ccc(NC(=O)c3ccc(N)cc3)cc21.

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

The InChIKey is UCFAFQVIMYENFA-CPFRYECZSA-N. The full InChI is InChI=1S/C45H44N6O6/c1-28(6-4-11-41(53)50-26-33-9-3-2-8-32(33)23-38(50)27-52)45(57)39-24-37(49-43(55)31-14-18-35(47)19-15-31)20-21-40(39)51(44(45)56)25-29-7-5-10-36(22-29)48-42(54)30-12-16-34(46)17-13-30/h2-10,12-22,24,28,38,52,57H,11,23,25-27,46-47H2,1H3,(H,48,54)(H,49,55)/b6-4+/t28-,38-,45+/m0/s1.

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

4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide has a molecular weight of 764.88 g/mol, XLogP of 5.62, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(3R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]benzamide is sourced from PubChem (CID 23985731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).