3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

C33H33N3O5 — CID 69432761

IUPAC3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C33H33N3O5/c37-22-21-36(24-26-9-2-1-3-10-26)33(41)30-15-7-5-13-28(30)27-12-4-6-14-29(27)32(40)35(20-17-31(38)39)19-16-25-11-8-18-34-23-25/h1-15,18,23,37H,16-17,19-22,24H2,(H,38,39)
InChIKeyGRZNLXLKOGOYEE-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.54
Rot. Bonds13

About 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid

3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (PubChem CID 69432761) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
PubChem CID69432761
Molecular FormulaC33H33N3O5
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC Name3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C33H33N3O5/c37-22-21-36(24-26-9-2-1-3-10-26)33(41)30-15-7-5-13-28(30)27-12-4-6-14-29(27)32(40)35(20-17-31(38)39)19-16-25-11-8-18-34-23-25/h1-15,18,23,37H,16-17,19-22,24H2,(H,38,39)
InChIKeyGRZNLXLKOGOYEE-UHFFFAOYSA-N
XLogP4.54
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69432184
3-[[2-[2-[(4-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69429826
3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69427576
3-[[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69428468
3-[[2-[2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69430132
3-[[2-[2-[methyl(pyridin-3-yl)carbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69428460
3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69431332
N-benzyl-N-(2-hydroxyethyl)-2-pyridin-3-ylacetamide
CID 62689181
N-benzyl-N-(2-hydroxyethyl)-3-(methylamino)pyridine-4-carboxamide
CID 105068839
3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid;hydrochloride
CID 66937002
1-(2-hydroxyethyl)-1-(2-phenylethyl)-3-pyridin-3-ylurea
CID 111121985
3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82324870

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (CID 69432761) is 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is O=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
The InChIKey is GRZNLXLKOGOYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5/c37-22-21-36(24-26-9-2-1-3-10-26)33(41)30-15-7-5-13-28(30)27-12-4-6-14-29(27)32(40)35(20-17-31(38)39)19-16-25-11-8-18-34-23-25/h1-15,18,23,37H,16-17,19-22,24H2,(H,38,39).
What are the key properties of 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid?
3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid has a molecular weight of 551.64 g/mol, XLogP of 4.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69432761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).