N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C42H46BrN3O6Si — CID 23873342

IUPACN-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4ccc(N5CCC5=O)cc4)c4ccc(Br)cc43)[C@H]2C)cc1
InChIInChI=1S/C42H46BrN3O6Si/c1-28-40(53(3,4)34-17-15-33(51-2)16-18-34)37(25-39(49)44(22-23-47)26-29-8-6-5-7-9-29)52-42(28)35-24-31(43)12-19-36(35)46(41(42)50)27-30-10-13-32(14-11-30)45-21-20-38(45)48/h5-19,24,28,37,40,47H,20-23,25-27H2,1-4H3/t28-,37+,40-,42+/m0/s1
InChIKeyHJAPGUHATBRQMH-ZVGPKWSQSA-N
MW796.83 g/mol
LogP6.37
Rot. Bonds12

About N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-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'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23873342) has the molecular formula C42H46BrN3O6Si and a molecular weight of 796.83 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23873342
Molecular FormulaC42H46BrN3O6Si
Molecular Weight796.83 g/mol
Exact Mass795.23
IUPAC NameN-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4ccc(N5CCC5=O)cc4)c4ccc(Br)cc43)[C@H]2C)cc1
InChIInChI=1S/C42H46BrN3O6Si/c1-28-40(53(3,4)34-17-15-33(51-2)16-18-34)37(25-39(49)44(22-23-47)26-29-8-6-5-7-9-29)52-42(28)35-24-31(43)12-19-36(35)46(41(42)50)27-30-10-13-32(14-11-30)45-21-20-38(45)48/h5-19,24,28,37,40,47H,20-23,25-27H2,1-4H3/t28-,37+,40-,42+/m0/s1
InChIKeyHJAPGUHATBRQMH-ZVGPKWSQSA-N
XLogP6.37
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.83
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-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'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23873342) is N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-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'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-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'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4ccc(N5CCC5=O)cc4)c4ccc(Br)cc43)[C@H]2C)cc1.
What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is HJAPGUHATBRQMH-ZVGPKWSQSA-N. The full InChI is InChI=1S/C42H46BrN3O6Si/c1-28-40(53(3,4)34-17-15-33(51-2)16-18-34)37(25-39(49)44(22-23-47)26-29-8-6-5-7-9-29)52-42(28)35-24-31(43)12-19-36(35)46(41(42)50)27-30-10-13-32(14-11-30)45-21-20-38(45)48/h5-19,24,28,37,40,47H,20-23,25-27H2,1-4H3/t28-,37+,40-,42+/m0/s1.
What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-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'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 796.83 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23873342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).