N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C45H52BrN5O6Si — CID 23873379

About N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23873379) has the molecular formula C45H52BrN5O6Si and a molecular weight of 866.93 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23873379
• Molecular Formula: C45H52BrN5O6Si
• Molecular Weight: 866.93 g/mol
• Exact Mass: 865.29
• IUPAC Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc1)c1ccc(Br)cc12
• InChI: InChI=1S/C45H52BrN5O6Si/c1-31-41(58(2,3)56)39(27-40(53)48(24-25-52)28-32-10-6-4-7-11-32)57-45(31)37-26-34(46)16-19-38(37)49(43(45)55)29-33-14-17-35(18-15-33)50-30-51(36-12-8-5-9-13-36)44(42(50)54)20-22-47-23-21-44/h4-19,26,31,39,41,47,52,56H,20-25,27-30H2,1-3H3/t31-,39+,41-,45+/m0/s1
• InChIKey: RYQNGBKLBDHDQR-IGRALFRRSA-N
• XLogP: 6.14
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.93
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23873379) is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(N3CN(c4ccccc4)C4(CCNCC4)C3=O)cc1)c1ccc(Br)cc12.

What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is RYQNGBKLBDHDQR-IGRALFRRSA-N. The full InChI is InChI=1S/C45H52BrN5O6Si/c1-31-41(58(2,3)56)39(27-40(53)48(24-25-52)28-32-10-6-4-7-11-32)57-45(31)37-26-34(46)16-19-38(37)49(43(45)55)29-33-14-17-35(18-15-33)50-30-51(36-12-8-5-9-13-36)44(42(50)54)20-22-47-23-21-44/h4-19,26,31,39,41,47,52,56H,20-25,27-30H2,1-3H3/t31-,39+,41-,45+/m0/s1.

What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 866.93 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-[[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23873379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).