(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

C26H31N3O6 — CID 13456371

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C26H31N3O6/c1-3-35-25(33)21(15-14-19-10-6-4-7-11-19)27-18(2)23(30)29-22(24(31)32)17-28(26(29)34)16-20-12-8-5-9-13-20/h4-13,18,21-22,27H,3,14-17H2,1-2H3,(H,31,32)/t18-,21-,22-/m0/s1
InChIKeyYGPISQLKIFLHNT-NYVOZVTQSA-N
MW481.55 g/mol
LogP2.45
Rot. Bonds11

About (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid

(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456371) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456371
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C26H31N3O6/c1-3-35-25(33)21(15-14-19-10-6-4-7-11-19)27-18(2)23(30)29-22(24(31)32)17-28(26(29)34)16-20-12-8-5-9-13-20/h4-13,18,21-22,27H,3,14-17H2,1-2H3,(H,31,32)/t18-,21-,22-/m0/s1
InChIKeyYGPISQLKIFLHNT-NYVOZVTQSA-N
XLogP2.45
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13456371) is (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is YGPISQLKIFLHNT-NYVOZVTQSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-3-35-25(33)21(15-14-19-10-6-4-7-11-19)27-18(2)23(30)29-22(24(31)32)17-28(26(29)34)16-20-12-8-5-9-13-20/h4-13,18,21-22,27H,3,14-17H2,1-2H3,(H,31,32)/t18-,21-,22-/m0/s1.
What are the key properties of (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).