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

C39H42N4O3 — CID 70163714

IUPACN-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
SMILESCCN1CCN(Cc2ccc(C=Cc3ccccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)CNC(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C39H42N4O3/c1-2-42-23-25-43(26-24-42)29-32-19-17-30(18-20-32)21-22-33-13-9-10-16-35(33)39(46)41-36(27-31-11-5-3-6-12-31)37(44)28-40-38(45)34-14-7-4-8-15-34/h3-22,36H,2,23-29H2,1H3,(H,40,45)(H,41,46)/t36-/m0/s1
InChIKeyBDRGAEDISYNPKH-BHVANESWSA-N
MW614.79 g/mol
LogP5.33
Rot. Bonds13

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

N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide (PubChem CID 70163714) has the molecular formula C39H42N4O3 and a molecular weight of 614.79 g/mol. Its IUPAC name is N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
PubChem CID70163714
Molecular FormulaC39H42N4O3
Molecular Weight614.79 g/mol
Exact Mass614.33
IUPAC NameN-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
SMILESCCN1CCN(Cc2ccc(C=Cc3ccccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)CNC(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C39H42N4O3/c1-2-42-23-25-43(26-24-42)29-32-19-17-30(18-20-32)21-22-33-13-9-10-16-35(33)39(46)41-36(27-31-11-5-3-6-12-31)37(44)28-40-38(45)34-14-7-4-8-15-34/h3-22,36H,2,23-29H2,1H3,(H,40,45)(H,41,46)/t36-/m0/s1
InChIKeyBDRGAEDISYNPKH-BHVANESWSA-N
XLogP5.33
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 54253461
N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide
CID 70163286
N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide
CID 70166026
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid
CID 173054148
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide
CID 23513618
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide
CID 54471367
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide
CID 66996094
[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
CID 155024982
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
N-[2-[4-[(4-benzylpiperazin-1-yl)methyl]anilino]-2-oxoethyl]benzamide
CID 52681744

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?
The IUPAC name of N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide (CID 70163714) is N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide.
What is the SMILES notation for N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?
The canonical SMILES for N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide is CCN1CCN(Cc2ccc(C=Cc3ccccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)CNC(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?
The InChIKey is BDRGAEDISYNPKH-BHVANESWSA-N. The full InChI is InChI=1S/C39H42N4O3/c1-2-42-23-25-43(26-24-42)29-32-19-17-30(18-20-32)21-22-33-13-9-10-16-35(33)39(46)41-36(27-31-11-5-3-6-12-31)37(44)28-40-38(45)34-14-7-4-8-15-34/h3-22,36H,2,23-29H2,1H3,(H,40,45)(H,41,46)/t36-/m0/s1.
What are the key properties of N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?
N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide has a molecular weight of 614.79 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide is sourced from PubChem (CID 70163714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).