(3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol

C22H32N4O4 — CID 6636865

IUPAC(3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)C=NO[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1
InChIInChI=1S/C22H32N4O4/c1-15(2)22(29-12-18-8-6-5-7-9-18)16(3)10-23-30-17(4)19-11-26(25-24-19)20-13-28-14-21(20)27/h5-11,15-17,20-22,27H,12-14H2,1-4H3/t16-,17-,20-,21-,22-/m1/s1
InChIKeyQCRIWDZYVRHGEB-FXJJGOGXSA-N
MW416.52 g/mol
LogP3.15
Rot. Bonds10

About (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol

(3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol (PubChem CID 6636865) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol
PubChem CID6636865
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)C=NO[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1
InChIInChI=1S/C22H32N4O4/c1-15(2)22(29-12-18-8-6-5-7-9-18)16(3)10-23-30-17(4)19-11-26(25-24-19)20-13-28-14-21(20)27/h5-11,15-17,20-22,27H,12-14H2,1-4H3/t16-,17-,20-,21-,22-/m1/s1
InChIKeyQCRIWDZYVRHGEB-FXJJGOGXSA-N
XLogP3.15
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate
CID 44485751
N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester
CID 44505589
N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester
CID 44505783
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127046467
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(10-phenylmethoxydecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127046468
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(12-phenylmethoxydodecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127046649
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(4-phenylmethoxybutoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127047661
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(6-phenylmethoxyhexoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127047662
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(2-phenylmethoxyethoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127047917
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(4-phenylmethoxybutoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127048044
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127048045
6-[4-[(2S,6S)-6-[[4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazol-1-yl]methyl]oxan-2-yl]butoxy]hexan-1-ol
CID 137637078

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol (CID 6636865) is (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol is CC(C)[C@@H](OCc1ccccc1)[C@H](C)C=NO[C@H](C)c1cn([C@@H]2COC[C@H]2O)nn1.
What is the InChIKey of (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol?
The InChIKey is QCRIWDZYVRHGEB-FXJJGOGXSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-15(2)22(29-12-18-8-6-5-7-9-18)16(3)10-23-30-17(4)19-11-26(25-24-19)20-13-28-14-21(20)27/h5-11,15-17,20-22,27H,12-14H2,1-4H3/t16-,17-,20-,21-,22-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol?
(3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol has a molecular weight of 416.52 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[(1R)-1-[[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 6636865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).