[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate

C26H32N4O3S — CID 155169331

IUPAC[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CNCCc1ccc(NC(=O)Cc2csc(N)n2)cc1)c1ccccc1
InChIInChI=1S/C26H32N4O3S/c1-26(2,3)24(32)33-22(19-7-5-4-6-8-19)16-28-14-13-18-9-11-20(12-10-18)29-23(31)15-21-17-34-25(27)30-21/h4-12,17,22,28H,13-16H2,1-3H3,(H2,27,30)(H,29,31)
InChIKeyNNLSLIFTWQPFSV-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.37
Rot. Bonds10

About [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate

[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate (PubChem CID 155169331) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate
PubChem CID155169331
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(CNCCc1ccc(NC(=O)Cc2csc(N)n2)cc1)c1ccccc1
InChIInChI=1S/C26H32N4O3S/c1-26(2,3)24(32)33-22(19-7-5-4-6-8-19)16-28-14-13-18-9-11-20(12-10-18)29-23(31)15-21-17-34-25(27)30-21/h4-12,17,22,28H,13-16H2,1-3H3,(H2,27,30)(H,29,31)
InChIKeyNNLSLIFTWQPFSV-UHFFFAOYSA-N
XLogP4.37
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate
CID 172970232
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;ethane
CID 144990968
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 140665357
6-[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155886041
2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 18319845
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-4,4-dideuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58214057
N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 46192825
2-(2-amino-1,3-thiazol-4-yl)-N-[3-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 123534088
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-(3-cyanophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]acetamide
CID 10295740
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(3-isocyanophenyl)ethyl]amino]ethyl]phenyl]acetamide
CID 20687273
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58213889
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 172970238

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate (CID 155169331) is [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(CNCCc1ccc(NC(=O)Cc2csc(N)n2)cc1)c1ccccc1.
What is the InChIKey of [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate?
The InChIKey is NNLSLIFTWQPFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-26(2,3)24(32)33-22(19-7-5-4-6-8-19)16-28-14-13-18-9-11-20(12-10-18)29-23(31)15-21-17-34-25(27)30-21/h4-12,17,22,28H,13-16H2,1-3H3,(H2,27,30)(H,29,31).
What are the key properties of [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate?
[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate has a molecular weight of 480.63 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155169331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).