2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid

C30H31N3O5S — CID 11526771

IUPAC2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(OC)c(-c2csc(N(CCc3ccccc3)Cc3ccc(C(=O)NC(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C30H31N3O5S/c1-20(29(35)36)31-28(34)23-11-9-22(10-12-23)18-33(16-15-21-7-5-4-6-8-21)30-32-26(19-39-30)25-17-24(37-2)13-14-27(25)38-3/h4-14,17,19-20H,15-16,18H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyOFFQKBILNAXNEB-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.28
Rot. Bonds12

About 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid

2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 11526771) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID11526771
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC Name2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(OC)c(-c2csc(N(CCc3ccccc3)Cc3ccc(C(=O)NC(C)C(=O)O)cc3)n2)c1
InChIInChI=1S/C30H31N3O5S/c1-20(29(35)36)31-28(34)23-11-9-22(10-12-23)18-33(16-15-21-7-5-4-6-8-21)30-32-26(19-39-30)25-17-24(37-2)13-14-27(25)38-3/h4-14,17,19-20H,15-16,18H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyOFFQKBILNAXNEB-UHFFFAOYSA-N
XLogP5.28
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
CID 23939520
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23880618
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]-methylamino]acetic acid
CID 23989946
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)pyridine-4-carboxamide
CID 1138551
N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 3369631
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 11546915
N-[[3-(aminomethyl)phenyl]methyl]-4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzamide
CID 11555165
3-[[4-[[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775951
4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]-N-(2-methylpropyl)benzamide
CID 23798248
N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 1138529

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid (CID 11526771) is 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid is COc1ccc(OC)c(-c2csc(N(CCc3ccccc3)Cc3ccc(C(=O)NC(C)C(=O)O)cc3)n2)c1.
What is the InChIKey of 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is OFFQKBILNAXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-20(29(35)36)31-28(34)23-11-9-22(10-12-23)18-33(16-15-21-7-5-4-6-8-21)30-32-26(19-39-30)25-17-24(37-2)13-14-27(25)38-3/h4-14,17,19-20H,15-16,18H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid?
2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 545.66 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11526771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).