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

C24H28N4O3S — CID 172970232

IUPAC[(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate
SMILESCCC(=O)O[C@@H](CNCCc1ccc(NC(=O)Cc2csc(N)n2)cc1)c1ccccc1
InChIInChI=1S/C24H28N4O3S/c1-2-23(30)31-21(18-6-4-3-5-7-18)15-26-13-12-17-8-10-19(11-9-17)27-22(29)14-20-16-32-24(25)28-20/h3-11,16,21,26H,2,12-15H2,1H3,(H2,25,28)(H,27,29)/t21-/m0/s1
InChIKeyVNFHDAGHOPMEOO-NRFANRHFSA-N
MW452.58 g/mol
LogP3.73
Rot. Bonds11

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

[(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate (PubChem CID 172970232) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is [(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate.

Molecular Properties

Compound Name[(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate
PubChem CID172970232
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name[(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate
SMILESCCC(=O)O[C@@H](CNCCc1ccc(NC(=O)Cc2csc(N)n2)cc1)c1ccccc1
InChIInChI=1S/C24H28N4O3S/c1-2-23(30)31-21(18-6-4-3-5-7-18)15-26-13-12-17-8-10-19(11-9-17)27-22(29)14-20-16-32-24(25)28-20/h3-11,16,21,26H,2,12-15H2,1H3,(H2,25,28)(H,27,29)/t21-/m0/s1
InChIKeyVNFHDAGHOPMEOO-NRFANRHFSA-N
XLogP3.73
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.73
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

[2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] 2,2-dimethylpropanoate
CID 155169331
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-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-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 172970238
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-[(5S)-2,2,4,4,5-pentadeuterio-5-hydroxy-5-phenylpentyl]phenyl]acetamide
CID 58213889

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate?
The IUPAC name of [(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate (CID 172970232) is [(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate.
What is the SMILES notation for [(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate?
The canonical SMILES for [(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate is CCC(=O)O[C@@H](CNCCc1ccc(NC(=O)Cc2csc(N)n2)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate?
The InChIKey is VNFHDAGHOPMEOO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-2-23(30)31-21(18-6-4-3-5-7-18)15-26-13-12-17-8-10-19(11-9-17)27-22(29)14-20-16-32-24(25)28-20/h3-11,16,21,26H,2,12-15H2,1H3,(H2,25,28)(H,27,29)/t21-/m0/s1.
What are the key properties of [(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate?
[(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate has a molecular weight of 452.58 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethylamino]-1-phenylethyl] propanoate is sourced from PubChem (CID 172970232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).