(2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

C38H44BrFN6O4Si — CID 23788249

About (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 23788249) has the molecular formula C38H44BrFN6O4Si and a molecular weight of 775.80 g/mol. Its IUPAC name is (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 23788249
• Molecular Formula: C38H44BrFN6O4Si
• Molecular Weight: 775.80 g/mol
• Exact Mass: 774.24
• IUPAC Name: (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1cccc(NC(=O)[C@H]3CCCN3)c1)c1ccc(Br)cc12
• InChI: InChI=1S/C38H44BrFN6O4Si/c1-24-35(51(2,3)40)34(16-18-45-22-32(43-44-45)29(23-47)26-10-5-4-6-11-26)50-38(24)30-20-27(39)14-15-33(30)46(37(38)49)21-25-9-7-12-28(19-25)42-36(48)31-13-8-17-41-31/h4-7,9-12,14-15,19-20,22,24,29,31,34-35,41,47H,8,13,16-18,21,23H2,1-3H3,(H,42,48)/t24-,29?,31-,34+,35-,38+/m1/s1
• InChIKey: WEAZIOKZOBXMAR-VDIGLDRXSA-N
• XLogP: 6.27
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.80
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (CID 23788249) is (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1cccc(NC(=O)[C@H]3CCCN3)c1)c1ccc(Br)cc12.

What is the InChIKey of (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is WEAZIOKZOBXMAR-VDIGLDRXSA-N. The full InChI is InChI=1S/C38H44BrFN6O4Si/c1-24-35(51(2,3)40)34(16-18-45-22-32(43-44-45)29(23-47)26-10-5-4-6-11-26)50-38(24)30-20-27(39)14-15-33(30)46(37(38)49)21-25-9-7-12-28(19-25)42-36(48)31-13-8-17-41-31/h4-7,9-12,14-15,19-20,22,24,29,31,34-35,41,47H,8,13,16-18,21,23H2,1-3H3,(H,42,48)/t24-,29?,31-,34+,35-,38+/m1/s1.

What are the key properties of (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

(2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 775.80 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23788249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).