N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C42H58FN3O5Si — CID 23900668

About N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23900668) has the molecular formula C42H58FN3O5Si and a molecular weight of 732.03 g/mol. Its IUPAC name is N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23900668
• Molecular Formula: C42H58FN3O5Si
• Molecular Weight: 732.03 g/mol
• Exact Mass: 731.41
• IUPAC Name: N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CCCCCCC3=O)ccc21
• InChI: InChI=1S/C42H58FN3O5Si/c1-30(2)15-14-16-31(3)22-24-46-36-21-20-34(45-23-13-8-7-12-19-38(45)48)27-35(36)42(41(46)50)32(4)40(52(5,6)43)37(51-42)28-39(49)44(25-26-47)29-33-17-10-9-11-18-33/h9-11,15,17-18,20-22,27,32,37,40,47H,7-8,12-14,16,19,23-26,28-29H2,1-6H3/b31-22+/t32-,37+,40-,42+/m1/s1
• InChIKey: BLGCIBRMRLAYQT-NVJWWYCTSA-N
• XLogP: 8.21
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.03
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23900668) is N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is CC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CCCCCCC3=O)ccc21.

What is the InChIKey of N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is BLGCIBRMRLAYQT-NVJWWYCTSA-N. The full InChI is InChI=1S/C42H58FN3O5Si/c1-30(2)15-14-16-31(3)22-24-46-36-21-20-34(45-23-13-8-7-12-19-38(45)48)27-35(36)42(41(46)50)32(4)40(52(5,6)43)37(51-42)28-39(49)44(25-26-47)29-33-17-10-9-11-18-33/h9-11,15,17-18,20-22,27,32,37,40,47H,7-8,12-14,16,19,23-26,28-29H2,1-6H3/b31-22+/t32-,37+,40-,42+/m1/s1.

What are the key properties of N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 732.03 g/mol, XLogP of 8.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'S,3S,3'R,4'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23900668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).