N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide

C37H39N3O3 — CID 70163286

IUPACN-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide
SMILESCCN(CC)Cc1ccc(C=Cc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C37H39N3O3/c1-3-40(4-2)27-30-21-19-28(20-22-30)23-24-31-15-11-12-18-33(31)37(43)39-34(25-29-13-7-5-8-14-29)35(41)26-38-36(42)32-16-9-6-10-17-32/h5-24,34H,3-4,25-27H2,1-2H3,(H,38,42)(H,39,43)/t34-/m0/s1
InChIKeyNNEQJYKBQGSRKH-UMSFTDKQSA-N
MW573.74 g/mol
LogP6.04
Rot. Bonds14

About N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide

N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide (PubChem CID 70163286) has the molecular formula C37H39N3O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide
PubChem CID70163286
Molecular FormulaC37H39N3O3
Molecular Weight573.74 g/mol
Exact Mass573.30
IUPAC NameN-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide
SMILESCCN(CC)Cc1ccc(C=Cc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C37H39N3O3/c1-3-40(4-2)27-30-21-19-28(20-22-30)23-24-31-15-11-12-18-33(31)37(43)39-34(25-29-13-7-5-8-14-29)35(41)26-38-36(42)32-16-9-6-10-17-32/h5-24,34H,3-4,25-27H2,1-2H3,(H,38,42)(H,39,43)/t34-/m0/s1
InChIKeyNNEQJYKBQGSRKH-UMSFTDKQSA-N
XLogP6.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide 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)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide?
The IUPAC name of N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide (CID 70163286) is N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide.
What is the SMILES notation for N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide?
The canonical SMILES for N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide is CCN(CC)Cc1ccc(C=Cc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)CNC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide?
The InChIKey is NNEQJYKBQGSRKH-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H39N3O3/c1-3-40(4-2)27-30-21-19-28(20-22-30)23-24-31-15-11-12-18-33(31)37(43)39-34(25-29-13-7-5-8-14-29)35(41)26-38-36(42)32-16-9-6-10-17-32/h5-24,34H,3-4,25-27H2,1-2H3,(H,38,42)(H,39,43)/t34-/m0/s1.
What are the key properties of N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide?
N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide has a molecular weight of 573.74 g/mol, XLogP of 6.04, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide is sourced from PubChem (CID 70163286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).