2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C26H33N5O5 — CID 40777939

IUPAC2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2O[C@H](Cn3cc(CN(C)Cc4ccccc4)nn3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H33N5O5/c1-30(14-19-6-4-3-5-7-19)15-20-16-31(29-28-20)17-23-26(34)25(33)22(36-23)12-24(32)27-13-18-8-10-21(35-2)11-9-18/h3-11,16,22-23,25-26,33-34H,12-15,17H2,1-2H3,(H,27,32)/t22-,23+,25-,26+/m0/s1
InChIKeyHUGODPJAGXXXJS-ALNDXVPUSA-N
MW495.58 g/mol
LogP1.11
Rot. Bonds11

About 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 40777939) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID40777939
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2O[C@H](Cn3cc(CN(C)Cc4ccccc4)nn3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H33N5O5/c1-30(14-19-6-4-3-5-7-19)15-20-16-31(29-28-20)17-23-26(34)25(33)22(36-23)12-24(32)27-13-18-8-10-21(35-2)11-9-18/h3-11,16,22-23,25-26,33-34H,12-15,17H2,1-2H3,(H,27,32)/t22-,23+,25-,26+/m0/s1
InChIKeyHUGODPJAGXXXJS-ALNDXVPUSA-N
XLogP1.11
TPSA121.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
CID 40777960
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 26744664
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40781621
2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74451304
2-[(2R,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 163153303
N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 162857829
N-(benzylcarbamoyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 27197304
2-[2-[4-[[(4-methoxyphenyl)methyl-methylamino]methyl]triazol-1-yl]ethoxy]benzoic acid
CID 166300224
(3R,4R,6R)-6-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942669
N-[(4-fluorophenyl)methyl]-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830961
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(pyridin-2-ylmethylamino)methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 26744662

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 40777939) is 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@@H]2O[C@H](Cn3cc(CN(C)Cc4ccccc4)nn3)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is HUGODPJAGXXXJS-ALNDXVPUSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-30(14-19-6-4-3-5-7-19)15-20-16-31(29-28-20)17-23-26(34)25(33)22(36-23)12-24(32)27-13-18-8-10-21(35-2)11-9-18/h3-11,16,22-23,25-26,33-34H,12-15,17H2,1-2H3,(H,27,32)/t22-,23+,25-,26+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 495.58 g/mol, XLogP of 1.11, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 40777939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).