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

C31H28Cl2N2O3S — CID 129010861

IUPAC3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid
SMILESCC(C)C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12
InChIInChI=1S/C31H28Cl2N2O3S/c1-18(2)13-25(19-3-5-21(6-4-19)31(38)35-12-11-28(36)37)29(20-7-9-23(32)10-8-20)27-17-39-30-22(16-34)14-24(33)15-26(27)30/h3-10,14-15,17-18,25,29H,11-13H2,1-2H3,(H,35,38)(H,36,37)/t25-,29?/m1/s1
InChIKeyWXPKMLSJSJNPOB-MIJJZIGMSA-N
MW579.55 g/mol
LogP8.25
Rot. Bonds10

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

3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 129010861) has the molecular formula C31H28Cl2N2O3S and a molecular weight of 579.55 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID129010861
Molecular FormulaC31H28Cl2N2O3S
Molecular Weight579.55 g/mol
Exact Mass578.12
IUPAC Name3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid
SMILESCC(C)C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12
InChIInChI=1S/C31H28Cl2N2O3S/c1-18(2)13-25(19-3-5-21(6-4-19)31(38)35-12-11-28(36)37)29(20-7-9-23(32)10-8-20)27-17-39-30-22(16-34)14-24(33)15-26(27)30/h3-10,14-15,17-18,25,29H,11-13H2,1-2H3,(H,35,38)(H,36,37)/t25-,29?/m1/s1
InChIKeyWXPKMLSJSJNPOB-MIJJZIGMSA-N
XLogP8.25
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[[Benzhydryl-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]propanoic acid
CID 44418929
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010856
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid
CID 129010859
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)hexan-2-yl]benzoyl]amino]propanoic acid
CID 129010860
N-(4-{(1S)-1-[(5-Chloro-7-cyano-1-benzothien-3-yl)(4-chlorophenyl)methyl]butyl}benzoyl)-beta-alanine
CID 46853081
3-[[4-[(2S)-1-(5-chloro-7-cyano-2-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 121370791
3-[[4-[(2S)-1-(5-chloro-7-methyl-1-benzothiophen-3-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010851
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(2-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010852
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(7-cyano-5-fluoro-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010853
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(7-cyano-5-methyl-1-benzothiophen-3-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010854
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[7-cyano-5-(trifluoromethyl)-1-benzothiophen-3-yl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010855
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 129010864

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid (CID 129010861) is 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid is CC(C)C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12.
What is the InChIKey of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is WXPKMLSJSJNPOB-MIJJZIGMSA-N. The full InChI is InChI=1S/C31H28Cl2N2O3S/c1-18(2)13-25(19-3-5-21(6-4-19)31(38)35-12-11-28(36)37)29(20-7-9-23(32)10-8-20)27-17-39-30-22(16-34)14-24(33)15-26(27)30/h3-10,14-15,17-18,25,29H,11-13H2,1-2H3,(H,35,38)(H,36,37)/t25-,29?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 579.55 g/mol, XLogP of 8.25, 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-(5-chloro-7-cyano-1-benzothiophen-3-yl)-1-(4-chlorophenyl)-4-methylpentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 129010861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).