2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid

C34H39N3O2S — CID 142950655

IUPAC2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid
SMILESCN(Cc1ccc(CC2CCCCC2)cc1)c1ccc(-c2csc(CNC(Cc3ccccc3)C(=O)O)n2)cc1
InChIInChI=1S/C34H39N3O2S/c1-37(23-28-14-12-27(13-15-28)20-25-8-4-2-5-9-25)30-18-16-29(17-19-30)32-24-40-33(36-32)22-35-31(34(38)39)21-26-10-6-3-7-11-26/h3,6-7,10-19,24-25,31,35H,2,4-5,8-9,20-23H2,1H3,(H,38,39)
InChIKeyVZNZVXJGJMVJDF-UHFFFAOYSA-N
MW553.77 g/mol
LogP7.35
Rot. Bonds12

About 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid

2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid (PubChem CID 142950655) has the molecular formula C34H39N3O2S and a molecular weight of 553.77 g/mol. Its IUPAC name is 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid
PubChem CID142950655
Molecular FormulaC34H39N3O2S
Molecular Weight553.77 g/mol
Exact Mass553.28
IUPAC Name2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid
SMILESCN(Cc1ccc(CC2CCCCC2)cc1)c1ccc(-c2csc(CNC(Cc3ccccc3)C(=O)O)n2)cc1
InChIInChI=1S/C34H39N3O2S/c1-37(23-28-14-12-27(13-15-28)20-25-8-4-2-5-9-25)30-18-16-29(17-19-30)32-24-40-33(36-32)22-35-31(34(38)39)21-26-10-6-3-7-11-26/h3,6-7,10-19,24-25,31,35H,2,4-5,8-9,20-23H2,1H3,(H,38,39)
InChIKeyVZNZVXJGJMVJDF-UHFFFAOYSA-N
XLogP7.35
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl-methylcarbamoyl]amino]acetic acid
CID 58655679
2-[benzyl-[[4-[4-[[4-(4-fluorocyclohexyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 58655811
2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 58655824
sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 23719067
4-[2-(cyclopentylmethyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256814
(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 11823586
2-cyclopentyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 62900718
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 11569690
2-hydroxy-1-[1-[[4-[4-[methyl-[[4-(4-methylcyclohexyl)phenyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 142950530
2-[benzyl-[[4-[4-[[4-(4-tert-butylphenyl)cyclohexyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 58655747
1-cyclopentyl-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-ol
CID 115817937
1-(cyclohexylmethyl)-N,N-dimethyl-5-[(4-phenyl-1,3-thiazol-2-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159389

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid (CID 142950655) is 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid is CN(Cc1ccc(CC2CCCCC2)cc1)c1ccc(-c2csc(CNC(Cc3ccccc3)C(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid?
The InChIKey is VZNZVXJGJMVJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O2S/c1-37(23-28-14-12-27(13-15-28)20-25-8-4-2-5-9-25)30-18-16-29(17-19-30)32-24-40-33(36-32)22-35-31(34(38)39)21-26-10-6-3-7-11-26/h3,6-7,10-19,24-25,31,35H,2,4-5,8-9,20-23H2,1H3,(H,38,39).
What are the key properties of 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid?
2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid has a molecular weight of 553.77 g/mol, XLogP of 7.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[4-(cyclohexylmethyl)phenyl]methyl-methylamino]phenyl]-1,3-thiazol-2-yl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 142950655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).