N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

C30H31FN6O3S — CID 68517301

IUPACN-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)N(Cc3cccc(F)c3)C(=O)C(N)Cc3ccccc3)c2CSC)cc1
InChIInChI=1S/C30H31FN6O3S/c1-3-33-28(38)22-12-14-24(15-13-22)37-26(19-41-2)27(34-35-37)30(40)36(18-21-10-7-11-23(31)16-21)29(39)25(32)17-20-8-5-4-6-9-20/h4-16,25H,3,17-19,32H2,1-2H3,(H,33,38)
InChIKeyMJTKBRLCKQRQLT-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.76
Rot. Bonds11

About N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 68517301) has the molecular formula C30H31FN6O3S and a molecular weight of 574.68 g/mol. Its IUPAC name is N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
PubChem CID68517301
Molecular FormulaC30H31FN6O3S
Molecular Weight574.68 g/mol
Exact Mass574.22
IUPAC NameN-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)N(Cc3cccc(F)c3)C(=O)C(N)Cc3ccccc3)c2CSC)cc1
InChIInChI=1S/C30H31FN6O3S/c1-3-33-28(38)22-12-14-24(15-13-22)37-26(19-41-2)27(34-35-37)30(40)36(18-21-10-7-11-23(31)16-21)29(39)25(32)17-20-8-5-4-6-9-20/h4-16,25H,3,17-19,32H2,1-2H3,(H,33,38)
InChIKeyMJTKBRLCKQRQLT-UHFFFAOYSA-N
XLogP3.76
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370914
methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 68516273
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68516925
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 69370655
1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide
CID 68516115
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432
N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369241
N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide
CID 87481331
(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 28802517
2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 43211990
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369969
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (CID 68517301) is N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)N(Cc3cccc(F)c3)C(=O)C(N)Cc3ccccc3)c2CSC)cc1.
What is the InChIKey of N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is MJTKBRLCKQRQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3S/c1-3-33-28(38)22-12-14-24(15-13-22)37-26(19-41-2)27(34-35-37)30(40)36(18-21-10-7-11-23(31)16-21)29(39)25(32)17-20-8-5-4-6-9-20/h4-16,25H,3,17-19,32H2,1-2H3,(H,33,38).
What are the key properties of N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 574.68 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 68517301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).