methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate

C26H31N5O5 — CID 162770526

IUPACmethyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate
SMILESC=C(C)C(=O)N(C(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1)[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C26H31N5O5/c1-17(2)25(34)30(21(26(35)36-3)10-6-7-15-27)24(33)14-12-18-11-13-23(32)22(16-18)31-28-19-8-4-5-9-20(19)29-31/h4-5,8-9,11,13,16,21,32H,1,6-7,10,12,14-15,27H2,2-3H3/t21-/m0/s1
InChIKeyXCLCRWUDNJMNEI-NRFANRHFSA-N
MW493.56 g/mol
LogP2.66
Rot. Bonds11

About methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate

methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate (PubChem CID 162770526) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate
PubChem CID162770526
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Namemethyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate
SMILESC=C(C)C(=O)N(C(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1)[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C26H31N5O5/c1-17(2)25(34)30(21(26(35)36-3)10-6-7-15-27)24(33)14-12-18-11-13-23(32)22(16-18)31-28-19-8-4-5-9-20(19)29-31/h4-5,8-9,11,13,16,21,32H,1,6-7,10,12,14-15,27H2,2-3H3/t21-/m0/s1
InChIKeyXCLCRWUDNJMNEI-NRFANRHFSA-N
XLogP2.66
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate
CID 162770528
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoic acid;2-[3-(3-benzo[f]benzotriazol-2-yl-4-hydroxyphenyl)propanoyloxy]ethyl 2-methylprop-2-enoate;deuterium monohydride;hydrofluoride
CID 159033602
4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate
CID 151732559
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate
CID 163479471
3-[3-(4-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 151598096
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate (CID 162770526) is methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate is C=C(C)C(=O)N(C(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1)[C@@H](CCCCN)C(=O)OC.
What is the InChIKey of methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate?
The InChIKey is XCLCRWUDNJMNEI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-17(2)25(34)30(21(26(35)36-3)10-6-7-15-27)24(33)14-12-18-11-13-23(32)22(16-18)31-28-19-8-4-5-9-20(19)29-31/h4-5,8-9,11,13,16,21,32H,1,6-7,10,12,14-15,27H2,2-3H3/t21-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate?
methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate has a molecular weight of 493.56 g/mol, XLogP of 2.66, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate is sourced from PubChem (CID 162770526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).