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

C37H46FN3O8Si — CID 23815655

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

methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23815655) has the molecular formula C37H46FN3O8Si and a molecular weight of 707.87 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23815655
• Molecular Formula: C37H46FN3O8Si
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.30
• IUPAC Name: methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(-n3cccc(OC)c3=O)ccc21
• InChI: InChI=1S/C37H46FN3O8Si/c1-25-34(50(4,5)38)31(23-32(43)39(20-21-42)24-26-12-7-6-8-13-26)49-37(25)28-22-27(40-19-11-14-30(47-2)35(40)45)16-17-29(28)41(36(37)46)18-10-9-15-33(44)48-3/h6-8,11-14,16-17,19,22,25,31,34,42H,9-10,15,18,20-21,23-24H2,1-5H3/t25-,31+,34-,37+/m0/s1
• InChIKey: AUULILJIFGDHKY-GUQYMMORSA-N
• XLogP: 4.72
• TPSA: 127.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23815655) is methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

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

The canonical SMILES for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(-n3cccc(OC)c3=O)ccc21.

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

The InChIKey is AUULILJIFGDHKY-GUQYMMORSA-N. The full InChI is InChI=1S/C37H46FN3O8Si/c1-25-34(50(4,5)38)31(23-32(43)39(20-21-42)24-26-12-7-6-8-13-26)49-37(25)28-22-27(40-19-11-14-30(47-2)35(40)45)16-17-29(28)41(36(37)46)18-10-9-15-33(44)48-3/h6-8,11-14,16-17,19,22,25,31,34,42H,9-10,15,18,20-21,23-24H2,1-5H3/t25-,31+,34-,37+/m0/s1.

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

methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 707.87 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23815655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).