(2R)-N-[4-[[(3R,3'R,4'S,5'R)-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

C38H45FN6O4Si — CID 23845365

About (2R)-N-[4-[[(3R,3'R,4'S,5'R)-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-[4-[[(3R,3'R,4'S,5'R)-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 23845365) has the molecular formula C38H45FN6O4Si and a molecular weight of 696.90 g/mol. Its IUPAC name is (2R)-N-[4-[[(3R,3'R,4'S,5'R)-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-[4-[[(3R,3'R,4'S,5'R)-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: 23845365
• Molecular Formula: C38H45FN6O4Si
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.33
• IUPAC Name: (2R)-N-[4-[[(3R,3'R,4'S,5'R)-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(Cc1ccc(NC(=O)[C@H]3CCCN3)cc1)c1ccccc12
• InChI: InChI=1S/C38H45FN6O4Si/c1-25-35(50(2,3)39)34(19-21-44-23-32(42-43-44)29(24-46)27-10-5-4-6-11-27)49-38(25)30-12-7-8-14-33(30)45(37(38)48)22-26-15-17-28(18-16-26)41-36(47)31-13-9-20-40-31/h4-8,10-12,14-18,23,25,29,31,34-35,40,46H,9,13,19-22,24H2,1-3H3,(H,41,47)/t25-,29?,31+,34+,35-,38+/m0/s1
• InChIKey: LOYDLLZYMBMEIV-USEZZQQGSA-N
• XLogP: 5.50
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	5.50
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-[4-[[(3R,3'R,4'S,5'R)-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-[4-[[(3R,3'R,4'S,5'R)-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 23845365) is (2R)-N-[4-[[(3R,3'R,4'S,5'R)-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-[4-[[(3R,3'R,4'S,5'R)-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-[4-[[(3R,3'R,4'S,5'R)-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(Cc1ccc(NC(=O)[C@H]3CCCN3)cc1)c1ccccc12.

What is the InChIKey of (2R)-N-[4-[[(3R,3'R,4'S,5'R)-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 LOYDLLZYMBMEIV-USEZZQQGSA-N. The full InChI is InChI=1S/C38H45FN6O4Si/c1-25-35(50(2,3)39)34(19-21-44-23-32(42-43-44)29(24-46)27-10-5-4-6-11-27)49-38(25)30-12-7-8-14-33(30)45(37(38)48)22-26-15-17-28(18-16-26)41-36(47)31-13-9-20-40-31/h4-8,10-12,14-18,23,25,29,31,34-35,40,46H,9,13,19-22,24H2,1-3H3,(H,41,47)/t25-,29?,31+,34+,35-,38+/m0/s1.

What are the key properties of (2R)-N-[4-[[(3R,3'R,4'S,5'R)-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-[4-[[(3R,3'R,4'S,5'R)-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 696.90 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[[(3R,3'R,4'S,5'R)-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 23845365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).