methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate

C24H27N5O4S — CID 68516273

IUPACmethyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NC(Cc3ccccc3)C(=O)OC)c2CSC)cc1
InChIInChI=1S/C24H27N5O4S/c1-4-25-22(30)17-10-12-18(13-11-17)29-20(15-34-3)21(27-28-29)23(31)26-19(24(32)33-2)14-16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyIPRNQGKESBCLAV-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.39
Rot. Bonds10

About methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 68516273) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID68516273
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Namemethyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NC(Cc3ccccc3)C(=O)OC)c2CSC)cc1
InChIInChI=1S/C24H27N5O4S/c1-4-25-22(30)17-10-12-18(13-11-17)29-20(15-34-3)21(27-28-29)23(31)26-19(24(32)33-2)14-16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyIPRNQGKESBCLAV-UHFFFAOYSA-N
XLogP2.39
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68516925
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432
1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370914
N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68517301
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 69370655
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate
CID 10461175
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate (CID 68516273) is methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate is CCNC(=O)c1ccc(-n2nnc(C(=O)NC(Cc3ccccc3)C(=O)OC)c2CSC)cc1.
What is the InChIKey of methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is IPRNQGKESBCLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-4-25-22(30)17-10-12-18(13-11-17)29-20(15-34-3)21(27-28-29)23(31)26-19(24(32)33-2)14-16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 481.58 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 68516273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).