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

C39H49N3O6Si — CID 23815638

IUPACN-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)Nc4ccc(N5CCCCCCC5=O)cc43)[C@H]2C)cc1
InChIInChI=1S/C39H49N3O6Si/c1-27-37(49(3,4)31-18-16-30(47-2)17-19-31)34(25-36(45)41(22-23-43)26-28-12-8-7-9-13-28)48-39(27)32-24-29(15-20-33(32)40-38(39)46)42-21-11-6-5-10-14-35(42)44/h7-9,12-13,15-20,24,27,34,37,43H,5-6,10-11,14,21-23,25-26H2,1-4H3,(H,40,46)/t27-,34+,37-,39+/m0/s1
InChIKeyHMJGJBTVJLKRKA-DKAOMURWSA-N
MW683.92 g/mol
LogP5.57
Rot. Bonds10

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

N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide (PubChem CID 23815638) has the molecular formula C39H49N3O6Si and a molecular weight of 683.92 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
PubChem CID23815638
Molecular FormulaC39H49N3O6Si
Molecular Weight683.92 g/mol
Exact Mass683.34
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)Nc4ccc(N5CCCCCCC5=O)cc43)[C@H]2C)cc1
InChIInChI=1S/C39H49N3O6Si/c1-27-37(49(3,4)31-18-16-30(47-2)17-19-31)34(25-36(45)41(22-23-43)26-28-12-8-7-9-13-28)48-39(27)32-24-29(15-20-33(32)40-38(39)46)42-21-11-6-5-10-14-35(42)44/h7-9,12-13,15-20,24,27,34,37,43H,5-6,10-11,14,21-23,25-26H2,1-4H3,(H,40,46)/t27-,34+,37-,39+/m0/s1
InChIKeyHMJGJBTVJLKRKA-DKAOMURWSA-N
XLogP5.57
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.92
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23816067
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxopiperidin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23757591
N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1H-indazol-2-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
CID 23900642
methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23900306
N-benzyl-2-[(2'S,3S,3'R,4'S)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23845711
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-methoxy-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23873357
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
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23788306
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23872479
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23777756
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-iodo-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23872360
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide (CID 23815638) is N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)Nc4ccc(N5CCCCCCC5=O)cc43)[C@H]2C)cc1.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide?
The InChIKey is HMJGJBTVJLKRKA-DKAOMURWSA-N. The full InChI is InChI=1S/C39H49N3O6Si/c1-27-37(49(3,4)31-18-16-30(47-2)17-19-31)34(25-36(45)41(22-23-43)26-28-12-8-7-9-13-28)48-39(27)32-24-29(15-20-33(32)40-38(39)46)42-21-11-6-5-10-14-35(42)44/h7-9,12-13,15-20,24,27,34,37,43H,5-6,10-11,14,21-23,25-26H2,1-4H3,(H,40,46)/t27-,34+,37-,39+/m0/s1.
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide?
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide has a molecular weight of 683.92 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide is sourced from PubChem (CID 23815638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).