methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

C33H49FN4O7Si — CID 23844500

About methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23844500) has the molecular formula C33H49FN4O7Si and a molecular weight of 660.86 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23844500
• Molecular Formula: C33H49FN4O7Si
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.34
• IUPAC Name: methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)C3CCCNC3)ccc21
• InChI: InChI=1S/C33H49FN4O7Si/c1-21-30(46(3,4)34)27(18-28(40)37-16-8-10-24(37)20-39)45-33(21)25-17-23(36-31(42)22-9-7-14-35-19-22)12-13-26(25)38(32(33)43)15-6-5-11-29(41)44-2/h12-13,17,21-22,24,27,30,35,39H,5-11,14-16,18-20H2,1-4H3,(H,36,42)/t21-,22?,24-,27+,30-,33+/m0/s1
• InChIKey: FJXNNTHMZBWDSZ-ORMBTLGASA-N
• XLogP: 3.46
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23844500) is methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)C3CCCNC3)ccc21.

What is the InChIKey of methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is FJXNNTHMZBWDSZ-ORMBTLGASA-N. The full InChI is InChI=1S/C33H49FN4O7Si/c1-21-30(46(3,4)34)27(18-28(40)37-16-8-10-24(37)20-39)45-33(21)25-17-23(36-31(42)22-9-7-14-35-19-22)12-13-26(25)38(32(33)43)15-6-5-11-29(41)44-2/h12-13,17,21-22,24,27,30,35,39H,5-11,14-16,18-20H2,1-4H3,(H,36,42)/t21-,22?,24-,27+,30-,33+/m0/s1.

What are the key properties of methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 660.86 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23844500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).