5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid

C22H27N3O4 — CID 69336849

IUPAC5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid
SMILESCN(C)c1ccc(NC(=O)N(CCc2ccccc2)C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C22H27N3O4/c1-24(2)19-13-11-18(12-14-19)23-22(29)25(20(26)9-6-10-21(27)28)16-15-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10,15-16H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyVEKFNWYIZDYYNG-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.61
Rot. Bonds9

About 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid

5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid (PubChem CID 69336849) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid
PubChem CID69336849
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid
SMILESCN(C)c1ccc(NC(=O)N(CCc2ccccc2)C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C22H27N3O4/c1-24(2)19-13-11-18(12-14-19)23-22(29)25(20(26)9-6-10-21(27)28)16-15-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10,15-16H2,1-2H3,(H,23,29)(H,27,28)
InChIKeyVEKFNWYIZDYYNG-UHFFFAOYSA-N
XLogP3.61
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)phenyl]-3-phenylpropanamide
CID 874810
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
5-[ethyl(2-phenylethyl)amino]-5-oxopentanoic acid
CID 54875421
5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid
CID 60953988
3-(4-iodophenyl)-1-methyl-1-(2-phenylethyl)urea
CID 47258233
1-N-[4-(dimethylamino)phenyl]-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
CID 109139479
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenylacetamide
CID 112988673
4-[[4-(dimethylamino)phenyl]carbamothioylsulfanyl]butanoic acid
CID 10732854
4-[4-[[3-(dimethylamino)benzoyl]amino]phenyl]butanoic acid
CID 15491493
methyl 4-[[methyl(3-phenylpropyl)carbamoyl]amino]benzoate
CID 47039832
N-[[4-(dimethylamino)phenyl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide
CID 42706280

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid (CID 69336849) is 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid is CN(C)c1ccc(NC(=O)N(CCc2ccccc2)C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid?
The InChIKey is VEKFNWYIZDYYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-24(2)19-13-11-18(12-14-19)23-22(29)25(20(26)9-6-10-21(27)28)16-15-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10,15-16H2,1-2H3,(H,23,29)(H,27,28).
What are the key properties of 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid?
5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]carbamoyl-(2-phenylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 69336849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).