butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate

C26H32N4O4 — CID 134262807

IUPACbutyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCCCCOC(=O)C(C)(CO)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C26H32N4O4/c1-3-4-14-34-25(33)26(2,18-31)16-22(28-24(32)23-17-27-30-29-23)15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-13,17,22,31H,3-4,14-16,18H2,1-2H3,(H,28,32)(H,27,29,30)/t22-,26?/m1/s1
InChIKeyDHZORIMVZTVEMA-FPSALIRRSA-N
MW464.57 g/mol
LogP3.54
Rot. Bonds12

About butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate

butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate (PubChem CID 134262807) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate.

Molecular Properties

Compound Namebutyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
PubChem CID134262807
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Namebutyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
SMILESCCCCOC(=O)C(C)(CO)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1
InChIInChI=1S/C26H32N4O4/c1-3-4-14-34-25(33)26(2,18-31)16-22(28-24(32)23-17-27-30-29-23)15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-13,17,22,31H,3-4,14-16,18H2,1-2H3,(H,28,32)(H,27,29,30)/t22-,26?/m1/s1
InChIKeyDHZORIMVZTVEMA-FPSALIRRSA-N
XLogP3.54
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-methyl-5-[4-(2-methylphenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123412093
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 134185587
(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 (2S,4S)-2-(methoxymethyl)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261056
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-2-(2-pentoxyethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 139484287
ethyl (2R,4R)-2-(methanesulfonamido)-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118261060
CID 159371507
CID 159371507
3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 67969816
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 137443966
ethyl (2R)-2-methoxy-1-[(2R)-3-(4-phenylphenyl)-2-(2H-triazole-4-carbonylamino)propyl]cyclopropane-1-carboxylate
CID 163563514

Frequently Asked Questions

What is the IUPAC name of butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
The IUPAC name of butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate (CID 134262807) is butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate.
What is the SMILES notation for butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
The canonical SMILES for butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate is CCCCOC(=O)C(C)(CO)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cn[nH]n1.
What is the InChIKey of butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
The InChIKey is DHZORIMVZTVEMA-FPSALIRRSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-3-4-14-34-25(33)26(2,18-31)16-22(28-24(32)23-17-27-30-29-23)15-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-13,17,22,31H,3-4,14-16,18H2,1-2H3,(H,28,32)(H,27,29,30)/t22-,26?/m1/s1.
What are the key properties of butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate?
butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate has a molecular weight of 464.57 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4R)-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)-4-(2H-triazole-4-carbonylamino)pentanoate is sourced from PubChem (CID 134262807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).