1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid

C25H29N3O6 — CID 13456404

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC[C@@H](C(=O)N1[C@@H](CN(C1=O)CC2=CC=CC=C2)C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
InChIInChI=1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyYSRVQAHAXCLQNP-ACRUOGEOSA-N
MW467.50 g/mol
LogP0.60
Rot. Bonds11

About 1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid

1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid (PubChem CID 13456404) has the molecular formula C25H29N3O6 and a molecular weight of 467.50 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid
PubChem CID13456404
Molecular FormulaC25H29N3O6
Molecular Weight467.50 g/mol
Exact Mass467.21
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCC[C@@H](C(=O)N1[C@@H](CN(C1=O)CC2=CC=CC=C2)C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
InChIInChI=1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyYSRVQAHAXCLQNP-ACRUOGEOSA-N
XLogP0.60
TPSA127.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity732

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid?
The IUPAC name of 1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid (CID 13456404) is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for 1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid?
The canonical SMILES for 1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid is CC[C@@H](C(=O)N1[C@@H](CN(C1=O)CC2=CC=CC=C2)C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O.
What is the InChIKey of 1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid?
The InChIKey is YSRVQAHAXCLQNP-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-2-19(26-20(23(30)31)14-13-17-9-5-3-6-10-17)22(29)28-21(24(32)33)16-27(25(28)34)15-18-11-7-4-8-12-18/h3-12,19-21,26H,2,13-16H2,1H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1.
What are the key properties of 1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid?
1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 0.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).