(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

C24H27N3O6 — CID 13456344

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/t16-,19-,20-/m0/s1
InChIKeyJUKHDGIMURKPAP-VDGAXYAQSA-N
MW453.50 g/mol
LogP1.97
Rot. Bonds10

About (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456344) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456344
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/t16-,19-,20-/m0/s1
InChIKeyJUKHDGIMURKPAP-VDGAXYAQSA-N
XLogP1.97
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Enalaprilat
CID 5462501
Imidapril
CID 5464343
Quinaprilat
CID 107994
Imidaprilat
CID 5464344
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
Imidapril Hydrochloride
CID 5485193
(2S)-1-((2S)-2-(((1S)-1-carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid;dihydrate
CID 6917719
Neocitrullamon
CID 3084726
Bwa868C
CID 122021
3-{2-[4-(4-Carbamimidoyl-phenyl)-4-methyl-2,5-dioxo-imidazolidin-1-yl]-acetylamino}-3-phenyl-propionic acid
CID 9912737
N-(N-Acetyl-3-phenyl-L-alanyl)-3-phenyl-L-alanine
CID 100135

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13456344) is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is JUKHDGIMURKPAP-VDGAXYAQSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-16(25-19(22(29)30)13-12-17-8-4-2-5-9-17)21(28)27-20(23(31)32)15-26(24(27)33)14-18-10-6-3-7-11-18/h2-11,16,19-20,25H,12-15H2,1H3,(H,29,30)(H,31,32)/t16-,19-,20-/m0/s1.
What are the key properties of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).