(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one

C36H49N3O6Si — CID 23928451

About (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23928451) has the molecular formula C36H49N3O6Si and a molecular weight of 647.89 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23928451
• Molecular Formula: C36H49N3O6Si
• Molecular Weight: 647.89 g/mol
• Exact Mass: 647.34
• IUPAC Name: (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(C)c4ccc(N5CCCCCCC5=O)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C36H49N3O6Si/c1-24-34(46(4,5)28-16-14-27(44-3)15-17-28)31(22-33(42)39-20-10-11-26(39)23-40)45-36(24)29-21-25(13-18-30(29)37(2)35(36)43)38-19-9-7-6-8-12-32(38)41/h13-18,21,24,26,31,34,40H,6-12,19-20,22-23H2,1-5H3/t24-,26-,31+,34-,36+/m0/s1
• InChIKey: NGKWCPDIXUEUFN-ZAECBHNNSA-N
• XLogP: 4.56
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.89
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
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 (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23928451) is (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N3CCC[C@H]3CO)O[C@]3(C(=O)N(C)c4ccc(N5CCCCCCC5=O)cc43)[C@H]2C)cc1.

What is the InChIKey of (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is NGKWCPDIXUEUFN-ZAECBHNNSA-N. The full InChI is InChI=1S/C36H49N3O6Si/c1-24-34(46(4,5)28-16-14-27(44-3)15-17-28)31(22-33(42)39-20-10-11-26(39)23-40)45-36(24)29-21-25(13-18-30(29)37(2)35(36)43)38-19-9-7-6-8-12-32(38)41/h13-18,21,24,26,31,34,40H,6-12,19-20,22-23H2,1-5H3/t24-,26-,31+,34-,36+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 647.89 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23928451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).