(2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide

C39H51N3O5Si — CID 23901832

About (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 23901832) has the molecular formula C39H51N3O5Si and a molecular weight of 669.94 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 23901832
• Molecular Formula: C39H51N3O5Si
• Molecular Weight: 669.94 g/mol
• Exact Mass: 669.36
• IUPAC Name: (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(NC(=O)[C@H]4CCCN4)c3)O[C@@H]2CC(=O)N2Cc3ccccc3C[C@H]2CO)cc1
• InChI: InChI=1S/C39H51N3O5Si/c1-26-35(19-14-27-9-7-12-30(21-27)41-39(45)34-13-8-20-40-34)47-36(38(26)48(3,4)33-17-15-32(46-2)16-18-33)23-37(44)42-24-29-11-6-5-10-28(29)22-31(42)25-43/h5-7,9-12,15-18,21,26,31,34-36,38,40,43H,8,13-14,19-20,22-25H2,1-4H3,(H,41,45)/t26-,31+,34-,35+,36-,38+/m1/s1
• InChIKey: KKMYBFREJNLAQC-LXPYHSFPSA-N
• XLogP: 5.04
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.94
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide (CID 23901832) is (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide is COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3cccc(NC(=O)[C@H]4CCCN4)c3)O[C@@H]2CC(=O)N2Cc3ccccc3C[C@H]2CO)cc1.

What is the InChIKey of (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is KKMYBFREJNLAQC-LXPYHSFPSA-N. The full InChI is InChI=1S/C39H51N3O5Si/c1-26-35(19-14-27-9-7-12-30(21-27)41-39(45)34-13-8-20-40-34)47-36(38(26)48(3,4)33-17-15-32(46-2)16-18-33)23-37(44)42-24-29-11-6-5-10-28(29)22-31(42)25-43/h5-7,9-12,15-18,21,26,31,34-36,38,40,43H,8,13-14,19-20,22-25H2,1-4H3,(H,41,45)/t26-,31+,34-,35+,36-,38+/m1/s1.

What are the key properties of (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide?

(2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 669.94 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23901832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).