3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

C27H25ClF3N3O4S — CID 18346962

IUPAC3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(CCc2cccc(Cl)c2)C(=O)Nc2cccc(SC(F)(F)F)c2)cc1
InChIInChI=1S/C27H25ClF3N3O4S/c28-21-4-1-3-18(15-21)12-14-34(26(38)33-22-5-2-6-23(16-22)39-27(29,30)31)17-19-7-9-20(10-8-19)25(37)32-13-11-24(35)36/h1-10,15-16H,11-14,17H2,(H,32,37)(H,33,38)(H,35,36)
InChIKeyLHRGGGOLCLLKAJ-UHFFFAOYSA-N
MW580.03 g/mol
LogP6.43
Rot. Bonds11

About 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 18346962) has the molecular formula C27H25ClF3N3O4S and a molecular weight of 580.03 g/mol. Its IUPAC name is 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID18346962
Molecular FormulaC27H25ClF3N3O4S
Molecular Weight580.03 g/mol
Exact Mass579.12
IUPAC Name3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(CCc2cccc(Cl)c2)C(=O)Nc2cccc(SC(F)(F)F)c2)cc1
InChIInChI=1S/C27H25ClF3N3O4S/c28-21-4-1-3-18(15-21)12-14-34(26(38)33-22-5-2-6-23(16-22)39-27(29,30)31)17-19-7-9-20(10-8-19)25(37)32-13-11-24(35)36/h1-10,15-16H,11-14,17H2,(H,32,37)(H,33,38)(H,35,36)
InChIKeyLHRGGGOLCLLKAJ-UHFFFAOYSA-N
XLogP6.43
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.03
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 18346962) is 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(CCc2cccc(Cl)c2)C(=O)Nc2cccc(SC(F)(F)F)c2)cc1.
What is the InChIKey of 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is LHRGGGOLCLLKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O4S/c28-21-4-1-3-18(15-21)12-14-34(26(38)33-22-5-2-6-23(16-22)39-27(29,30)31)17-19-7-9-20(10-8-19)25(37)32-13-11-24(35)36/h1-10,15-16H,11-14,17H2,(H,32,37)(H,33,38)(H,35,36).
What are the key properties of 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 580.03 g/mol, XLogP of 6.43, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 18346962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).