(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide

C35H40FN3O6Si — CID 23844373

About (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide

(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide (PubChem CID 23844373) has the molecular formula C35H40FN3O6Si and a molecular weight of 645.80 g/mol. Its IUPAC name is (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
• PubChem CID: 23844373
• Molecular Formula: C35H40FN3O6Si
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.27
• IUPAC Name: (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
• SMILES: C[C@H](O)C(=O)Nc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2c1ccccc1
• InChI: InChI=1S/C35H40FN3O6Si/c1-21-32(46(3,4)36)30(18-31(42)38-19-24-11-9-8-10-23(24)16-27(38)20-40)45-35(21)28-17-25(37-33(43)22(2)41)14-15-29(28)39(34(35)44)26-12-6-5-7-13-26/h5-15,17,21-22,27,30,32,40-41H,16,18-20H2,1-4H3,(H,37,43)/t21-,22-,27-,30+,32-,35+/m0/s1
• InChIKey: NURZYHFIPRUPSC-MDBUPONDSA-N
• XLogP: 4.80
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?

The IUPAC name of (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide (CID 23844373) is (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide is C[C@H](O)C(=O)Nc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2c1ccccc1.

What is the InChIKey of (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?

The InChIKey is NURZYHFIPRUPSC-MDBUPONDSA-N. The full InChI is InChI=1S/C35H40FN3O6Si/c1-21-32(46(3,4)36)30(18-31(42)38-19-24-11-9-8-10-23(24)16-27(38)20-40)45-35(21)28-17-25(37-33(43)22(2)41)14-15-29(28)39(34(35)44)26-12-6-5-7-13-26/h5-15,17,21-22,27,30,32,40-41H,16,18-20H2,1-4H3,(H,37,43)/t21-,22-,27-,30+,32-,35+/m0/s1.

What are the key properties of (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?

(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide has a molecular weight of 645.80 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide is sourced from PubChem (CID 23844373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).