N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide

C33H42INO4Si — CID 23929901

IUPACN-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3ccc(I)cc3)O[C@H]2CC(=O)N(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C33H42INO4Si/c1-24-30(19-12-25-10-13-27(34)14-11-25)39-31(33(24)40(3,4)29-17-15-28(38-2)16-18-29)22-32(37)35(20-21-36)23-26-8-6-5-7-9-26/h5-11,13-18,24,30-31,33,36H,12,19-23H2,1-4H3/t24-,30+,31-,33+/m0/s1
InChIKeyJFTPYMDCTIRODB-XFZVPMLWSA-N
MW671.69 g/mol
LogP6.03
Rot. Bonds12

About N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide

N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide (PubChem CID 23929901) has the molecular formula C33H42INO4Si and a molecular weight of 671.69 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide
PubChem CID23929901
Molecular FormulaC33H42INO4Si
Molecular Weight671.69 g/mol
Exact Mass671.19
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3ccc(I)cc3)O[C@H]2CC(=O)N(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C33H42INO4Si/c1-24-30(19-12-25-10-13-27(34)14-11-25)39-31(33(24)40(3,4)29-17-15-28(38-2)16-18-29)22-32(37)35(20-21-36)23-26-8-6-5-7-9-26/h5-11,13-18,24,30-31,33,36H,12,19-23H2,1-4H3/t24-,30+,31-,33+/m0/s1
InChIKeyJFTPYMDCTIRODB-XFZVPMLWSA-N
XLogP6.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.69
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-(4-iodophenyl)ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23985518
[1-[4-[2-[(2S,3R,4S,5R)-5-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23788558
N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide
CID 23929909
N-benzyl-2-[(2S,3R,4S,5R)-5-[2-[4-(N-formylanilino)phenyl]ethyl]-3-[hydroxy(dimethyl)silyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23957710
N-[3-[2-[(2S,3R,4S,5R)-5-(2-hydroxyethyl)-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]-N-phenylformamide
CID 23929808
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-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-4-methyl-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23873963
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-5-[2-[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]ethyl]-4-methyloxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23929915
(2R)-N-[4-[2-[(2R,3S,4R,5S)-5-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-[hydroxy(dimethyl)silyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 23901880
N-benzyl-2-[(2R,3S,4R,5S)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23873961
N-benzyl-2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-4-methyl-5-[2-[3-(2-oxoazetidin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23957647
1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one
CID 23985481

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide (CID 23929901) is N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3ccc(I)cc3)O[C@H]2CC(=O)N(CCO)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide?
The InChIKey is JFTPYMDCTIRODB-XFZVPMLWSA-N. The full InChI is InChI=1S/C33H42INO4Si/c1-24-30(19-12-25-10-13-27(34)14-11-25)39-31(33(24)40(3,4)29-17-15-28(38-2)16-18-29)22-32(37)35(20-21-36)23-26-8-6-5-7-9-26/h5-11,13-18,24,30-31,33,36H,12,19-23H2,1-4H3/t24-,30+,31-,33+/m0/s1.
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide?
N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide has a molecular weight of 671.69 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide is sourced from PubChem (CID 23929901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).