[1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate

C61H86N6O6 — CID 145400643

IUPAC[1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate
SMILESCCC(C)(CCOC(C)(C)C(=O)CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccccc3)N(C)C)cc2)CC1)OC(=O)CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccccc3)N(C)C)cc2)CC1
InChIInChI=1S/C61H86N6O6/c1-11-59(6,73-55(69)33-36-65-39-43-67(44-40-65)53-30-26-51(27-31-53)57(71)61(13-3,63(9)10)47-49-22-18-15-19-23-49)34-45-72-58(4,5)54(68)32-35-64-37-41-66(42-38-64)52-28-24-50(25-29-52)56(70)60(12-2,62(7)8)46-48-20-16-14-17-21-48/h14-31H,11-13,32-47H2,1-10H3
InChIKeyABDIWXGZYSHNLB-UHFFFAOYSA-N
MW999.40 g/mol
LogP9.15
Rot. Bonds27

About [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate

[1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate (PubChem CID 145400643) has the molecular formula C61H86N6O6 and a molecular weight of 999.40 g/mol. Its IUPAC name is [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Name[1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate
PubChem CID145400643
Molecular FormulaC61H86N6O6
Molecular Weight999.40 g/mol
Exact Mass998.66
IUPAC Name[1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate
SMILESCCC(C)(CCOC(C)(C)C(=O)CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccccc3)N(C)C)cc2)CC1)OC(=O)CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccccc3)N(C)C)cc2)CC1
InChIInChI=1S/C61H86N6O6/c1-11-59(6,73-55(69)33-36-65-39-43-67(44-40-65)53-30-26-51(27-31-53)57(71)61(13-3,63(9)10)47-49-22-18-15-19-23-49)34-45-72-58(4,5)54(68)32-35-64-37-41-66(42-38-64)52-28-24-50(25-29-52)56(70)60(12-2,62(7)8)46-48-20-16-14-17-21-48/h14-31H,11-13,32-47H2,1-10H3
InChIKeyABDIWXGZYSHNLB-UHFFFAOYSA-N
XLogP9.15
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.40
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate with MolForge

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Related Compounds

2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
CID 138623146
2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;methane;4-prop-2-enoyloxybutyl 3-[4-[4-[2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-[4-[4-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]piperazin-1-yl]benzoyl]butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]butanoyl]phenyl]piperazin-1-yl]propanoate;4-prop-2-enoyloxybutyl prop-2-enoate
CID 158913518
2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl 3-[4-[4-[2-(dimethylamino)-2-[(4-methylphenyl)methyl]butanoyl]phenyl]piperazin-1-yl]propanoate
CID 88850604
tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate
CID 153307363
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 152691568
2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 153307367
methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate
CID 153307368
4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine
CID 145400664
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;[(2,6-dimethoxybenzoyl)-(2,4,4-trimethylpentyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 158412646
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;1-[9-butyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-methyl-2-morpholin-4-ylpropan-1-one;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one
CID 54422455

Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate?
The IUPAC name of [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate (CID 145400643) is [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate.
What is the SMILES notation for [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate?
The canonical SMILES for [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate is CCC(C)(CCOC(C)(C)C(=O)CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccccc3)N(C)C)cc2)CC1)OC(=O)CCN1CCN(c2ccc(C(=O)C(CC)(Cc3ccccc3)N(C)C)cc2)CC1.
What is the InChIKey of [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate?
The InChIKey is ABDIWXGZYSHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H86N6O6/c1-11-59(6,73-55(69)33-36-65-39-43-67(44-40-65)53-30-26-51(27-31-53)57(71)61(13-3,63(9)10)47-49-22-18-15-19-23-49)34-45-72-58(4,5)54(68)32-35-64-37-41-66(42-38-64)52-28-24-50(25-29-52)56(70)60(12-2,62(7)8)46-48-20-16-14-17-21-48/h14-31H,11-13,32-47H2,1-10H3.
What are the key properties of [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate?
[1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate has a molecular weight of 999.40 g/mol, XLogP of 9.15, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]-2-methyl-3-oxopentan-2-yl]oxy-3-methylpentan-3-yl] 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 145400643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).