N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide

C39H42FN3O5Si — CID 23873836

About N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide

N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide (PubChem CID 23873836) has the molecular formula C39H42FN3O5Si and a molecular weight of 679.87 g/mol. Its IUPAC name is N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
• PubChem CID: 23873836
• Molecular Formula: C39H42FN3O5Si
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.29
• IUPAC Name: N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)c3ccccc3)cc12
• InChI: InChI=1S/C39H42FN3O5Si/c1-27-36(49(2,3)40)34(24-35(45)42(21-22-44)25-28-13-7-4-8-14-28)48-39(27)32-23-31(41-37(46)30-17-11-6-12-18-30)19-20-33(32)43(38(39)47)26-29-15-9-5-10-16-29/h4-20,23,27,34,36,44H,21-22,24-26H2,1-3H3,(H,41,46)/t27-,34+,36-,39+/m0/s1
• InChIKey: KLKFMBQQQGTUAX-VZFXLMNZSA-N
• XLogP: 6.67
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

The IUPAC name of N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide (CID 23873836) is N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide.

What is the SMILES notation for N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

The canonical SMILES for N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)c3ccccc3)cc12.

What is the InChIKey of N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

The InChIKey is KLKFMBQQQGTUAX-VZFXLMNZSA-N. The full InChI is InChI=1S/C39H42FN3O5Si/c1-27-36(49(2,3)40)34(24-35(45)42(21-22-44)25-28-13-7-4-8-14-28)48-39(27)32-23-31(41-37(46)30-17-11-6-12-18-30)19-20-33(32)43(38(39)47)26-29-15-9-5-10-16-29/h4-20,23,27,34,36,44H,21-22,24-26H2,1-3H3,(H,41,46)/t27-,34+,36-,39+/m0/s1.

What are the key properties of N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide?

N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide has a molecular weight of 679.87 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide is sourced from PubChem (CID 23873836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).