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

C26H39N3O6 — CID 13477728

IUPAC(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C26H39N3O6/c1-4-6-7-8-9-13-16-21(25(33)35-5-2)27-19(3)23(30)29-22(24(31)32)18-28(26(29)34)17-20-14-11-10-12-15-20/h10-12,14-15,19,21-22,27H,4-9,13,16-18H2,1-3H3,(H,31,32)/t19-,21-,22-/m0/s1
InChIKeySATOCOXCQAYELA-BVSLBCMMSA-N
MW489.61 g/mol
LogP3.56
Rot. Bonds15

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

(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (PubChem CID 13477728) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
PubChem CID13477728
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
SMILESCCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)OCC
InChIInChI=1S/C26H39N3O6/c1-4-6-7-8-9-13-16-21(25(33)35-5-2)27-19(3)23(30)29-22(24(31)32)18-28(26(29)34)17-20-14-11-10-12-15-20/h10-12,14-15,19,21-22,27H,4-9,13,16-18H2,1-3H3,(H,31,32)/t19-,21-,22-/m0/s1
InChIKeySATOCOXCQAYELA-BVSLBCMMSA-N
XLogP3.56
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The IUPAC name of (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid (CID 13477728) is (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-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-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)OCC.
What is the InChIKey of (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
The InChIKey is SATOCOXCQAYELA-BVSLBCMMSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-4-6-7-8-9-13-16-21(25(33)35-5-2)27-19(3)23(30)29-22(24(31)32)18-28(26(29)34)17-20-14-11-10-12-15-20/h10-12,14-15,19,21-22,27H,4-9,13,16-18H2,1-3H3,(H,31,32)/t19-,21-,22-/m0/s1.
What are the key properties of (4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid?
(4S)-1-benzyl-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid has a molecular weight of 489.61 g/mol, XLogP of 3.56, 15 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-oxodecan-2-yl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid is sourced from PubChem (CID 13477728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).