methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate

C26H31N5O5 — CID 162770528

IUPACmethyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1)C(=O)OC
InChIInChI=1S/C26H31N5O5/c1-17(2)25(34)28-21(26(35)36-3)10-6-7-15-27-24(33)14-12-18-11-13-23(32)22(16-18)31-29-19-8-4-5-9-20(19)30-31/h4-5,8-9,11,13,16,21,32H,1,6-7,10,12,14-15H2,2-3H3,(H,27,33)(H,28,34)/t21-/m0/s1
InChIKeyZVRSJNICARMPCJ-NRFANRHFSA-N
MW493.56 g/mol
LogP2.58
Rot. Bonds12

About methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate

methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate (PubChem CID 162770528) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate
PubChem CID162770528
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Namemethyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate
SMILESC=C(C)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1)C(=O)OC
InChIInChI=1S/C26H31N5O5/c1-17(2)25(34)28-21(26(35)36-3)10-6-7-15-27-24(33)14-12-18-11-13-23(32)22(16-18)31-29-19-8-4-5-9-20(19)30-31/h4-5,8-9,11,13,16,21,32H,1,6-7,10,12,14-15H2,2-3H3,(H,27,33)(H,28,34)/t21-/m0/s1
InChIKeyZVRSJNICARMPCJ-NRFANRHFSA-N
XLogP2.58
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate
CID 162770526
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate
CID 163479471
methyl (2R)-2,6-bis[(2-phenoxyacetyl)amino]hexanoate
CID 7897076
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)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
10-[3-(3,4-dihydroxyphenyl)propanoylamino]decyl-triphenylphosphanium
CID 155518953
4-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]butan-2-yl 2-methylprop-2-enoate
CID 151732559
N-[[3-(benzotriazol-2-yl)-2-hydroxyphenyl]methyl]-2-methylprop-2-enamide
CID 66661074

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate?
The IUPAC name of methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate (CID 162770528) is methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate.
What is the SMILES notation for methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate?
The canonical SMILES for methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate is C=C(C)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate?
The InChIKey is ZVRSJNICARMPCJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-17(2)25(34)28-21(26(35)36-3)10-6-7-15-27-24(33)14-12-18-11-13-23(32)22(16-18)31-29-19-8-4-5-9-20(19)30-31/h4-5,8-9,11,13,16,21,32H,1,6-7,10,12,14-15H2,2-3H3,(H,27,33)(H,28,34)/t21-/m0/s1.
What are the key properties of methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate?
methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate has a molecular weight of 493.56 g/mol, XLogP of 2.58, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate is sourced from PubChem (CID 162770528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).