methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate

C24H25N5O3 — CID 131991525

IUPACmethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCOC(=O)[C@@H](CC#N)C[C@@H](Cc1ccc(-c2cccc(C)c2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C24H25N5O3/c1-16-4-3-5-19(12-16)18-8-6-17(7-9-18)13-21(14-20(10-11-25)24(31)32-2)27-23(30)22-15-26-29-28-22/h3-9,12,15,20-21H,10,13-14H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,21+/m0/s1
InChIKeyWLGUUXAZIRLVHF-LEWJYISDSA-N
MW431.50 g/mol
LogP3.21
Rot. Bonds9

About methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate

methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate (PubChem CID 131991525) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
PubChem CID131991525
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Namemethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCOC(=O)[C@@H](CC#N)C[C@@H](Cc1ccc(-c2cccc(C)c2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C24H25N5O3/c1-16-4-3-5-19(12-16)18-8-6-17(7-9-18)13-21(14-20(10-11-25)24(31)32-2)27-23(30)22-15-26-29-28-22/h3-9,12,15,20-21H,10,13-14H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,21+/m0/s1
InChIKeyWLGUUXAZIRLVHF-LEWJYISDSA-N
XLogP3.21
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259135
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056
ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259134
ethyl (2R,4R)-2-(methanesulfonamido)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261060
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259154
ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
CID 163563514
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 134185587
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147696
(2S,4R)-4-amino-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;(2S,4R)-2-(methoxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid;2H-triazole-4-carboxylic acid
CID 162193345

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
The IUPAC name of methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate (CID 131991525) is methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate.
What is the SMILES notation for methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
The canonical SMILES for methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate is COC(=O)[C@@H](CC#N)C[C@@H](Cc1ccc(-c2cccc(C)c2)cc1)NC(=O)c1cn[nH]n1.
What is the InChIKey of methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
The InChIKey is WLGUUXAZIRLVHF-LEWJYISDSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-16-4-3-5-19(12-16)18-8-6-17(7-9-18)13-21(14-20(10-11-25)24(31)32-2)27-23(30)22-15-26-29-28-22/h3-9,12,15,20-21H,10,13-14H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,21+/m0/s1.
What are the key properties of methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate?
methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate has a molecular weight of 431.50 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate is sourced from PubChem (CID 131991525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).