3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

C28H26N2O4S2 — CID 69431187

IUPAC3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCN(CCc1cccs1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccs1
InChIInChI=1S/C28H26N2O4S2/c31-26(32)14-16-30(15-13-20-7-5-17-35-20)28(34)25-12-4-2-10-23(25)22-9-1-3-11-24(22)27(33)29-19-21-8-6-18-36-21/h1-12,17-18H,13-16,19H2,(H,29,33)(H,31,32)
InChIKeyWQYWHDALHJWTBH-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.57
Rot. Bonds11

About 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 69431187) has the molecular formula C28H26N2O4S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID69431187
Molecular FormulaC28H26N2O4S2
Molecular Weight518.66 g/mol
Exact Mass518.13
IUPAC Name3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCN(CCc1cccs1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccs1
InChIInChI=1S/C28H26N2O4S2/c31-26(32)14-16-30(15-13-20-7-5-17-35-20)28(34)25-12-4-2-10-23(25)22-9-1-3-11-24(22)27(33)29-19-21-8-6-18-36-21/h1-12,17-18H,13-16,19H2,(H,29,33)(H,31,32)
InChIKeyWQYWHDALHJWTBH-UHFFFAOYSA-N
XLogP5.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69428332
3-[[2-[2-[methyl(pyridin-2-yl)carbamoyl]phenyl]benzoyl]-(2-thiophen-2-ylethyl)amino]propanoic acid
CID 69427732
2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 3580913
3-[ethyl(thiophen-2-ylmethylcarbamoyl)amino]propanoic acid
CID 61196356
2-(sulfanylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 143453857
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69427035
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427761
3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
CID 69430270
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193
3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(2-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428365
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69427674

Frequently Asked Questions

What is the IUPAC name of 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (CID 69431187) is 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is O=C(O)CCN(CCc1cccs1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1cccs1.
What is the InChIKey of 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is WQYWHDALHJWTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S2/c31-26(32)14-16-30(15-13-20-7-5-17-35-20)28(34)25-12-4-2-10-23(25)22-9-1-3-11-24(22)27(33)29-19-21-8-6-18-36-21/h1-12,17-18H,13-16,19H2,(H,29,33)(H,31,32).
What are the key properties of 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 518.66 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-thiophen-2-ylethyl-[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69431187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).