2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide

C46H66N8O2 — CID 142522276

IUPAC2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide
SMILES[H]/N=C1\N(CC(=O)Nc2cccc(NC(=O)CN3C[C@H](Cc4ccccc4)N(CCCCCCCC)/C3=N/[H])c2)C[C@H](Cc2ccccc2)N1CCCCCCCC
InChIInChI=1S/C46H66N8O2/c1-3-5-7-9-11-19-28-53-41(30-37-22-15-13-16-23-37)33-51(45(53)47)35-43(55)49-39-26-21-27-40(32-39)50-44(56)36-52-34-42(31-38-24-17-14-18-25-38)54(46(52)48)29-20-12-10-8-6-4-2/h13-18,21-27,32,41-42,47-48H,3-12,19-20,28-31,33-36H2,1-2H3,(H,49,55)(H,50,56)/b47-45+,48-46+/t41-,42-/m0/s1
InChIKeyHLLNLUSHGKXUEY-OSZQLKONSA-N
MW763.09 g/mol
LogP8.61
Rot. Bonds24

About 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide

2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide (PubChem CID 142522276) has the molecular formula C46H66N8O2 and a molecular weight of 763.09 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide
PubChem CID142522276
Molecular FormulaC46H66N8O2
Molecular Weight763.09 g/mol
Exact Mass762.53
IUPAC Name2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide
SMILES[H]/N=C1\N(CC(=O)Nc2cccc(NC(=O)CN3C[C@H](Cc4ccccc4)N(CCCCCCCC)/C3=N/[H])c2)C[C@H](Cc2ccccc2)N1CCCCCCCC
InChIInChI=1S/C46H66N8O2/c1-3-5-7-9-11-19-28-53-41(30-37-22-15-13-16-23-37)33-51(45(53)47)35-43(55)49-39-26-21-27-40(32-39)50-44(56)36-52-34-42(31-38-24-17-14-18-25-38)54(46(52)48)29-20-12-10-8-6-4-2/h13-18,21-27,32,41-42,47-48H,3-12,19-20,28-31,33-36H2,1-2H3,(H,49,55)(H,50,56)/b47-45+,48-46+/t41-,42-/m0/s1
InChIKeyHLLNLUSHGKXUEY-OSZQLKONSA-N
XLogP8.61
TPSA118.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.09
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl)-N-[4-[[2-[(4S)-4-benzyl-3-hexyl-2-iminoimidazolidin-1-yl]acetyl]amino]butyl]acetamide
CID 166920613
2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]-N-[4-[[2-[(4S)-4-benzyl-2-imino-3-(3-phenylpropyl)imidazolidin-1-yl]acetyl]amino]phenyl]acetamide;sulfane
CID 160878619
(4S)-4-benzyl-3-hexadecyl-1,3-oxazolidin-2-one
CID 150010367
2-benzyl-1-octylaziridine
CID 102467094
N-(3-ethylphenyl)decanamide
CID 4053743
4-benzyl-1-butylazetidin-2-one
CID 86190057
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
CID 60580118
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
N-[3-(phenylcarbamoylamino)phenyl]pentanamide
CID 51326660
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide?
The IUPAC name of 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide (CID 142522276) is 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide.
What is the SMILES notation for 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide?
The canonical SMILES for 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide is [H]/N=C1\N(CC(=O)Nc2cccc(NC(=O)CN3C[C@H](Cc4ccccc4)N(CCCCCCCC)/C3=N/[H])c2)C[C@H](Cc2ccccc2)N1CCCCCCCC.
What is the InChIKey of 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide?
The InChIKey is HLLNLUSHGKXUEY-OSZQLKONSA-N. The full InChI is InChI=1S/C46H66N8O2/c1-3-5-7-9-11-19-28-53-41(30-37-22-15-13-16-23-37)33-51(45(53)47)35-43(55)49-39-26-21-27-40(32-39)50-44(56)36-52-34-42(31-38-24-17-14-18-25-38)54(46(52)48)29-20-12-10-8-6-4-2/h13-18,21-27,32,41-42,47-48H,3-12,19-20,28-31,33-36H2,1-2H3,(H,49,55)(H,50,56)/b47-45+,48-46+/t41-,42-/m0/s1.
What are the key properties of 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide?
2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide has a molecular weight of 763.09 g/mol, XLogP of 8.61, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]-N-[3-[[2-[(4S)-4-benzyl-2-imino-3-octylimidazolidin-1-yl]acetyl]amino]phenyl]acetamide is sourced from PubChem (CID 142522276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).