N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide

C22H26N4O4 — CID 5287869

IUPACN-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide
SMILESCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc1ccccn1
InChIInChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
InChIKeyZPFPZRVOBBMZMP-SFHVURJKSA-N
MW410.47 g/mol
LogP0.52
Rot. Bonds10

About N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide

N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide (PubChem CID 5287869) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide.

Molecular Properties

Compound NameN-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide
PubChem CID5287869
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide
SMILESCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc1ccccn1
InChIInChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
InChIKeyZPFPZRVOBBMZMP-SFHVURJKSA-N
XLogP0.52
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide 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 N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide?
The IUPAC name of N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide (CID 5287869) is N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide.
What is the SMILES notation for N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide?
The canonical SMILES for N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide is CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc1ccccn1.
What is the InChIKey of N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide?
The InChIKey is ZPFPZRVOBBMZMP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide?
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide has a molecular weight of 410.47 g/mol, XLogP of 0.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide is sourced from PubChem (CID 5287869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).