ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate

C24H28N4O4 — CID 118261056

IUPACethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCCOC(=O)[C@H](COC)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C24H28N4O4/c1-3-32-24(30)20(16-31-2)14-21(26-23(29)22-15-25-28-27-22)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,15,20-21H,3,13-14,16H2,1-2H3,(H,26,29)(H,25,27,28)/t20-,21+/m0/s1
InChIKeyCATGXVFSQWSLKK-LEWJYISDSA-N
MW436.51 g/mol
LogP3.03
Rot. Bonds11

About ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate

ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate (PubChem CID 118261056) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
PubChem CID118261056
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nameethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCCOC(=O)[C@H](COC)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C24H28N4O4/c1-3-32-24(30)20(16-31-2)14-21(26-23(29)22-15-25-28-27-22)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,15,20-21H,3,13-14,16H2,1-2H3,(H,26,29)(H,25,27,28)/t20-,21+/m0/s1
InChIKeyCATGXVFSQWSLKK-LEWJYISDSA-N
XLogP3.03
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,4R)-2-(methanesulfonamido)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261060
ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259134
ethyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259135
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147696
methyl (2R,4S)-2-(cyanomethyl)-5-[4-(3-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 131991525
ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
CID 163563514
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134262807
ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate
CID 118252261
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
CID 129147807
(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
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
The IUPAC name of ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate (CID 118261056) is ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate.
What is the SMILES notation for ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
The canonical SMILES for ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate is CCOC(=O)[C@H](COC)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1.
What is the InChIKey of ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
The InChIKey is CATGXVFSQWSLKK-LEWJYISDSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-3-32-24(30)20(16-31-2)14-21(26-23(29)22-15-25-28-27-22)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,15,20-21H,3,13-14,16H2,1-2H3,(H,26,29)(H,25,27,28)/t20-,21+/m0/s1.
What are the key properties of ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate has a molecular weight of 436.51 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate is sourced from PubChem (CID 118261056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).