(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide

C24H32N4O3 — CID 44567829

IUPAC(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide
SMILESCOc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)NC(C)C)O3)nn2)cc1
InChIInChI=1S/C24H32N4O3/c1-16(2)25-24(29)18(4)23-13-12-22(31-23)14-17(3)28-15-20(26-27-28)9-6-19-7-10-21(30-5)11-8-19/h7-8,10-11,15-18,22-23H,12-14H2,1-5H3,(H,25,29)/t17-,18-,22+,23-/m1/s1
InChIKeyIIIAXGIFPIMLJW-FJDVCKPCSA-N
MW424.55 g/mol
LogP3.35
Rot. Bonds7

About (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide (PubChem CID 44567829) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide
PubChem CID44567829
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide
SMILESCOc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)NC(C)C)O3)nn2)cc1
InChIInChI=1S/C24H32N4O3/c1-16(2)25-24(29)18(4)23-13-12-22(31-23)14-17(3)28-15-20(26-27-28)9-6-19-7-10-21(30-5)11-8-19/h7-8,10-11,15-18,22-23H,12-14H2,1-5H3,(H,25,29)/t17-,18-,22+,23-/m1/s1
InChIKeyIIIAXGIFPIMLJW-FJDVCKPCSA-N
XLogP3.35
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-propan-2-yltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168277341
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-methyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168278367
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-propyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168281814
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-hexyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168288752
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-ethyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168289890
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one
CID 50911069
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-[4-(methylaminomethyl)triazol-1-yl]ethyl]-2-phenylpropanamide
CID 168281296
benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate
CID 44567662
benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate
CID 44567692
(2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44567721
(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44567722
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N,N-diethylpropanamide
CID 44567723

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide (CID 44567829) is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide is COc1ccc(C#Cc2cn([C@H](C)C[C@@H]3CC[C@H]([C@@H](C)C(=O)NC(C)C)O3)nn2)cc1.
What is the InChIKey of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide?
The InChIKey is IIIAXGIFPIMLJW-FJDVCKPCSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16(2)25-24(29)18(4)23-13-12-22(31-23)14-17(3)28-15-20(26-27-28)9-6-19-7-10-21(30-5)11-8-19/h7-8,10-11,15-18,22-23H,12-14H2,1-5H3,(H,25,29)/t17-,18-,22+,23-/m1/s1.
What are the key properties of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide?
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide has a molecular weight of 424.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 44567829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).