3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid

C31H26ClF3N2O3S — CID 129010855

IUPAC3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(C(F)(F)F)cc12
InChIInChI=1S/C31H26ClF3N2O3S/c1-2-3-24(18-4-6-20(7-5-18)30(40)37-13-12-27(38)39)28(19-8-10-23(32)11-9-19)26-17-41-29-21(16-36)14-22(15-25(26)29)31(33,34)35/h4-11,14-15,17,24,28H,2-3,12-13H2,1H3,(H,37,40)(H,38,39)/t24-,28?/m1/s1
InChIKeyYDWCECOUEKWJKC-RIBGEGAISA-N
MW599.07 g/mol
LogP8.37
Rot. Bonds10

About 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 129010855) has the molecular formula C31H26ClF3N2O3S and a molecular weight of 599.07 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID129010855
Molecular FormulaC31H26ClF3N2O3S
Molecular Weight599.07 g/mol
Exact Mass598.13
IUPAC Name3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(C(F)(F)F)cc12
InChIInChI=1S/C31H26ClF3N2O3S/c1-2-3-24(18-4-6-20(7-5-18)30(40)37-13-12-27(38)39)28(19-8-10-23(32)11-9-19)26-17-41-29-21(16-36)14-22(15-25(26)29)31(33,34)35/h4-11,14-15,17,24,28H,2-3,12-13H2,1H3,(H,37,40)(H,38,39)/t24-,28?/m1/s1
InChIKeyYDWCECOUEKWJKC-RIBGEGAISA-N
XLogP8.37
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.07
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid (CID 129010855) is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(C(F)(F)F)cc12.
What is the InChIKey of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is YDWCECOUEKWJKC-RIBGEGAISA-N. The full InChI is InChI=1S/C31H26ClF3N2O3S/c1-2-3-24(18-4-6-20(7-5-18)30(40)37-13-12-27(38)39)28(19-8-10-23(32)11-9-19)26-17-41-29-21(16-36)14-22(15-25(26)29)31(33,34)35/h4-11,14-15,17,24,28H,2-3,12-13H2,1H3,(H,37,40)(H,38,39)/t24-,28?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 599.07 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 129010855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).