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

C32H41FN2O5Si — CID 23929915

IUPACN-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
SMILESCOc1cccn(-c2cccc(CC[C@H]3O[C@@H](CC(=O)N(CCO)Cc4ccccc4)[C@H]([Si](C)(C)F)[C@H]3C)c2)c1=O
InChIInChI=1S/C32H41FN2O5Si/c1-23-27(16-15-24-12-8-13-26(20-24)35-17-9-14-28(39-2)32(35)38)40-29(31(23)41(3,4)33)21-30(37)34(18-19-36)22-25-10-6-5-7-11-25/h5-14,17,20,23,27,29,31,36H,15-16,18-19,21-22H2,1-4H3/t23-,27+,29-,31+/m0/s1
InChIKeyRDFJNNXYXBDMOA-BOVDWABOSA-N
MW580.77 g/mol
LogP5.14
Rot. Bonds12

About 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

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 (PubChem CID 23929915) has the molecular formula C32H41FN2O5Si and a molecular weight of 580.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID23929915
Molecular FormulaC32H41FN2O5Si
Molecular Weight580.77 g/mol
Exact Mass580.28
IUPAC NameN-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
SMILESCOc1cccn(-c2cccc(CC[C@H]3O[C@@H](CC(=O)N(CCO)Cc4ccccc4)[C@H]([Si](C)(C)F)[C@H]3C)c2)c1=O
InChIInChI=1S/C32H41FN2O5Si/c1-23-27(16-15-24-12-8-13-26(20-24)35-17-9-14-28(39-2)32(35)38)40-29(31(23)41(3,4)33)21-30(37)34(18-19-36)22-25-10-6-5-7-11-25/h5-14,17,20,23,27,29,31,36H,15-16,18-19,21-22H2,1-4H3/t23-,27+,29-,31+/m0/s1
InChIKeyRDFJNNXYXBDMOA-BOVDWABOSA-N
XLogP5.14
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(1-oxophthalazin-2-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23846047
N-benzyl-2-[(2S,3R,4S,5R)-3-[fluoro(dimethyl)silyl]-4-methyl-5-[2-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23846045
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)-4-[fluoro(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]-3-methoxypyridin-2-one
CID 23929810
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
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
methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-(3-methoxy-2-oxo-1-pyridinyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23815655
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-N-(2-hydroxyethyl)-2-[(2S,3R,4S,5R)-5-[2-(4-iodophenyl)ethyl]-3-[(4-methoxyphenyl)-dimethylsilyl]-4-methyloxolan-2-yl]acetamide
CID 23929901
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
[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-[(2'R,3R,3'S,4'R)-5-methoxy-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23816814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccn(-c2cccc(CC[C@H]3O[C@@H](CC(=O)N(CCO)Cc4ccccc4)[C@H]([Si](C)(C)F)[C@H]3C)c2)c1=O.
What is the InChIKey of 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?
The InChIKey is RDFJNNXYXBDMOA-BOVDWABOSA-N. The full InChI is InChI=1S/C32H41FN2O5Si/c1-23-27(16-15-24-12-8-13-26(20-24)35-17-9-14-28(39-2)32(35)38)40-29(31(23)41(3,4)33)21-30(37)34(18-19-36)22-25-10-6-5-7-11-25/h5-14,17,20,23,27,29,31,36H,15-16,18-19,21-22H2,1-4H3/t23-,27+,29-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.77 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23929915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).