(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid

C25H37N3O6 — CID 13456394

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@@H](CC)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C25H37N3O6/c1-3-5-6-7-8-12-15-20(23(30)31)26-19(4-2)22(29)28-21(24(32)33)17-27(25(28)34)16-18-13-10-9-11-14-18/h9-11,13-14,19-21,26H,3-8,12,15-17H2,1-2H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyMMGCSVIXPMTZFM-ACRUOGEOSA-N
MW475.59 g/mol
LogP3.48
Rot. Bonds15

About (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid

(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13456394) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13456394
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@@H](CC)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C25H37N3O6/c1-3-5-6-7-8-12-15-20(23(30)31)26-19(4-2)22(29)28-21(24(32)33)17-27(25(28)34)16-18-13-10-9-11-14-18/h9-11,13-14,19-21,26H,3-8,12,15-17H2,1-2H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1
InChIKeyMMGCSVIXPMTZFM-ACRUOGEOSA-N
XLogP3.48
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13456394) is (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid is CCCCCCCC[C@H](N[C@@H](CC)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is MMGCSVIXPMTZFM-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-3-5-6-7-8-12-15-20(23(30)31)26-19(4-2)22(29)28-21(24(32)33)17-27(25(28)34)16-18-13-10-9-11-14-18/h9-11,13-14,19-21,26H,3-8,12,15-17H2,1-2H3,(H,30,31)(H,32,33)/t19-,20-,21-/m0/s1.
What are the key properties of (4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2S)-2-[[(1S)-1-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 475.59 g/mol, XLogP of 3.48, 15 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-carboxynonyl]amino]butanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13456394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).