4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

C34H43N3O5Si — CID 23817493

About 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (PubChem CID 23817493) has the molecular formula C34H43N3O5Si and a molecular weight of 601.82 g/mol. Its IUPAC name is 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
• PubChem CID: 23817493
• Molecular Formula: C34H43N3O5Si
• Molecular Weight: 601.82 g/mol
• Exact Mass: 601.30
• IUPAC Name: 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@H]1CCc1ccc(NC(=O)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C34H43N3O5Si/c1-22-30(17-10-23-8-15-28(16-9-23)36-34(40)24-11-13-27(35)14-12-24)42-31(33(22)43(2,3)41)19-32(39)37-20-26-7-5-4-6-25(26)18-29(37)21-38/h4-9,11-16,22,29-31,33,38,41H,10,17-21,35H2,1-3H3,(H,36,40)/t22-,29-,30+,31-,33+/m0/s1
• InChIKey: LUIWHAXLOJIULM-DOQSLRSGSA-N
• XLogP: 4.76
• TPSA: 125.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.82
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The IUPAC name of 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (CID 23817493) is 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

What is the SMILES notation for 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The canonical SMILES for 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@H]1CCc1ccc(NC(=O)c2ccc(N)cc2)cc1.

What is the InChIKey of 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

The InChIKey is LUIWHAXLOJIULM-DOQSLRSGSA-N. The full InChI is InChI=1S/C34H43N3O5Si/c1-22-30(17-10-23-8-15-28(16-9-23)36-34(40)24-11-13-27(35)14-12-24)42-31(33(22)43(2,3)41)19-32(39)37-20-26-7-5-4-6-25(26)18-29(37)21-38/h4-9,11-16,22,29-31,33,38,41H,10,17-21,35H2,1-3H3,(H,36,40)/t22-,29-,30+,31-,33+/m0/s1.

What are the key properties of 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?

4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide has a molecular weight of 601.82 g/mol, XLogP of 4.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is sourced from PubChem (CID 23817493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).