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

C27H36N4O3 — CID 6518338

IUPAC(2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIInChI=1S/C27H36N4O3/c1-20(2)27(33-19-24-13-9-6-10-14-24)21(3)16-28-34-22(4)26-17-31(30-29-26)25(18-32)15-23-11-7-5-8-12-23/h5-14,16-17,20-22,25,27,32H,15,18-19H2,1-4H3/b28-16-/t21-,22+,25+,27-/m1/s1
InChIKeyDBEDSIZKWMXGQI-JPTOOQBJSA-N
MW464.61 g/mol
LogP5.00
Rot. Bonds13

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

(2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol (PubChem CID 6518338) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol
PubChem CID6518338
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name(2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol
SMILESCC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIInChI=1S/C27H36N4O3/c1-20(2)27(33-19-24-13-9-6-10-14-24)21(3)16-28-34-22(4)26-17-31(30-29-26)25(18-32)15-23-11-7-5-8-12-23/h5-14,16-17,20-22,25,27,32H,15,18-19H2,1-4H3/b28-16-/t21-,22+,25+,27-/m1/s1
InChIKeyDBEDSIZKWMXGQI-JPTOOQBJSA-N
XLogP5.00
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol (CID 6518338) is (2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol is CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1.
What is the InChIKey of (2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol?
The InChIKey is DBEDSIZKWMXGQI-JPTOOQBJSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-20(2)27(33-19-24-13-9-6-10-14-24)21(3)16-28-34-22(4)26-17-31(30-29-26)25(18-32)15-23-11-7-5-8-12-23/h5-14,16-17,20-22,25,27,32H,15,18-19H2,1-4H3/b28-16-/t21-,22+,25+,27-/m1/s1.
What are the key properties of (2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol?
(2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol has a molecular weight of 464.61 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1S)-1-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyethyl]triazol-1-yl]-3-phenylpropan-1-ol is sourced from PubChem (CID 6518338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).