ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate

C26H29N5O5S — CID 18322885

IUPACethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCCc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C26H29N5O5S/c1-2-36-23(33)15-20(19-11-7-4-8-12-19)29-22(32)16-28-24(34)21-17-37-26(30-21)31-25(35)27-14-13-18-9-5-3-6-10-18/h3-12,17,20H,2,13-16H2,1H3,(H,28,34)(H,29,32)(H2,27,30,31,35)
InChIKeyOHKUPVSLSSODPK-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.05
Rot. Bonds12

About ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate

ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate (PubChem CID 18322885) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate
PubChem CID18322885
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Nameethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCCc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C26H29N5O5S/c1-2-36-23(33)15-20(19-11-7-4-8-12-19)29-22(32)16-28-24(34)21-17-37-26(30-21)31-25(35)27-14-13-18-9-5-3-6-10-18/h3-12,17,20H,2,13-16H2,1H3,(H,28,34)(H,29,32)(H2,27,30,31,35)
InChIKeyOHKUPVSLSSODPK-UHFFFAOYSA-N
XLogP3.05
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]-5-oxohexanoate
CID 18323041
3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid;ethyl 3-[[2-[[2-[[2-(3-aminopropoxy)phenyl]methylcarbamoylamino]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 161252088
ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
CID 18323071
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769
1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)urea
CID 47194043
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815
acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 174402476
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
ethyl 3-(4-methylphenyl)-3-(3-phenylpropanoylamino)propanoate
CID 5010923
3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 70001978
ethyl 3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]-3-phenylpropanoate
CID 48588024

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate (CID 18322885) is ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCCc2ccccc2)n1)c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate?
The InChIKey is OHKUPVSLSSODPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-2-36-23(33)15-20(19-11-7-4-8-12-19)29-22(32)16-28-24(34)21-17-37-26(30-21)31-25(35)27-14-13-18-9-5-3-6-10-18/h3-12,17,20H,2,13-16H2,1H3,(H,28,34)(H,29,32)(H2,27,30,31,35).
What are the key properties of ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate?
ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate has a molecular weight of 523.62 g/mol, XLogP of 3.05, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18322885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).