[(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate

C24H28N4O3 — CID 52947597

IUPAC[(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
SMILESC[C@@H](C[C@@H]1CC[C@H]([C@@H](C)Cn2cc(-c3ccccn3)nn2)O1)OC(=O)c1ccccc1
InChIInChI=1S/C24H28N4O3/c1-17(15-28-16-22(26-27-28)21-10-6-7-13-25-21)23-12-11-20(31-23)14-18(2)30-24(29)19-8-4-3-5-9-19/h3-10,13,16-18,20,23H,11-12,14-15H2,1-2H3/t17-,18-,20-,23+/m0/s1
InChIKeyJMQXMAWLGSWGBC-BNUXRISVSA-N
MW420.51 g/mol
LogP4.16
Rot. Bonds8

About [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate

[(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate (PubChem CID 52947597) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
PubChem CID52947597
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name[(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate
SMILESC[C@@H](C[C@@H]1CC[C@H]([C@@H](C)Cn2cc(-c3ccccn3)nn2)O1)OC(=O)c1ccccc1
InChIInChI=1S/C24H28N4O3/c1-17(15-28-16-22(26-27-28)21-10-6-7-13-25-21)23-12-11-20(31-23)14-18(2)30-24(29)19-8-4-3-5-9-19/h3-10,13,16-18,20,23H,11-12,14-15H2,1-2H3/t17-,18-,20-,23+/m0/s1
InChIKeyJMQXMAWLGSWGBC-BNUXRISVSA-N
XLogP4.16
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate?
The IUPAC name of [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate (CID 52947597) is [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate is C[C@@H](C[C@@H]1CC[C@H]([C@@H](C)Cn2cc(-c3ccccn3)nn2)O1)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate?
The InChIKey is JMQXMAWLGSWGBC-BNUXRISVSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-17(15-28-16-22(26-27-28)21-10-6-7-13-25-21)23-12-11-20(31-23)14-18(2)30-24(29)19-8-4-3-5-9-19/h3-10,13,16-18,20,23H,11-12,14-15H2,1-2H3/t17-,18-,20-,23+/m0/s1.
What are the key properties of [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate?
[(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate has a molecular weight of 420.51 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,5R)-5-[(2S)-1-(4-pyridin-2-yltriazol-1-yl)propan-2-yl]oxolan-2-yl]propan-2-yl] benzoate is sourced from PubChem (CID 52947597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).