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

C24H29N5O4 — CID 40777960

IUPAC2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
SMILESCN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C24H29N5O4/c1-28(13-17-8-4-2-5-9-17)14-19-15-29(27-26-19)16-21-24(32)23(31)20(33-21)12-22(30)25-18-10-6-3-7-11-18/h2-11,15,20-21,23-24,31-32H,12-14,16H2,1H3,(H,25,30)/t20-,21+,23-,24+/m0/s1
InChIKeyNGSFITCHVIRHOR-SGKWCMOWSA-N
MW451.53 g/mol
LogP1.43
Rot. Bonds9

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

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide (PubChem CID 40777960) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 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-phenylacetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
PubChem CID40777960
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
SMILESCN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C24H29N5O4/c1-28(13-17-8-4-2-5-9-17)14-19-15-29(27-26-19)16-21-24(32)23(31)20(33-21)12-22(30)25-18-10-6-3-7-11-18/h2-11,15,20-21,23-24,31-32H,12-14,16H2,1H3,(H,25,30)/t20-,21+,23-,24+/m0/s1
InChIKeyNGSFITCHVIRHOR-SGKWCMOWSA-N
XLogP1.43
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-[(2S,3R,4S,5S)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 162828848
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
2-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
CID 163094034
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 40777922
2-[(2R,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
CID 162797085
1-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;hydrochloride
CID 146117889
(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
(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-one
CID 134275053
(2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
CID 46885909
N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 73138733
2-[2-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 11912015
3-[benzyl(methyl)amino]-N-(4-chlorophenyl)propanamide
CID 882844

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-phenylacetamide?
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-phenylacetamide (CID 40777960) is 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide.
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-phenylacetamide?
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-phenylacetamide is CN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)Nc3ccccc3)[C@H](O)[C@@H]2O)nn1.
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-phenylacetamide?
The InChIKey is NGSFITCHVIRHOR-SGKWCMOWSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-28(13-17-8-4-2-5-9-17)14-19-15-29(27-26-19)16-21-24(32)23(31)20(33-21)12-22(30)25-18-10-6-3-7-11-18/h2-11,15,20-21,23-24,31-32H,12-14,16H2,1H3,(H,25,30)/t20-,21+,23-,24+/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-phenylacetamide?
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide has a molecular weight of 451.53 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-phenylacetamide is sourced from PubChem (CID 40777960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).