N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide

C59H108N8O4 — CID 157054688

IUPACN-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide
SMILESO=C(CCCCCC(=O)CCN1CCC(CCCC2CCN(CCC(=O)NCCCNC(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1)CCN1CCC(CCCC2CCNCC2)CC1
InChIInChI=1S/C59H108N8O4/c68-56(28-46-64-38-20-52(21-39-64)10-4-8-50-16-34-60-35-17-50)14-2-1-3-15-57(69)29-47-65-40-22-54(23-41-65)12-6-13-55-26-44-67(45-27-55)49-31-59(71)63-33-7-32-62-58(70)30-48-66-42-24-53(25-43-66)11-5-9-51-18-36-61-37-19-51/h50-55,60-61H,1-49H2,(H,62,70)(H,63,71)
InChIKeyAAPPLSCSQYXVAQ-UHFFFAOYSA-N
MW993.56 g/mol
LogP8.62
Rot. Bonds34

About N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide

N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide (PubChem CID 157054688) has the molecular formula C59H108N8O4 and a molecular weight of 993.56 g/mol. Its IUPAC name is N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide
PubChem CID157054688
Molecular FormulaC59H108N8O4
Molecular Weight993.56 g/mol
Exact Mass992.85
IUPAC NameN-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide
SMILESO=C(CCCCCC(=O)CCN1CCC(CCCC2CCN(CCC(=O)NCCCNC(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1)CCN1CCC(CCCC2CCNCC2)CC1
InChIInChI=1S/C59H108N8O4/c68-56(28-46-64-38-20-52(21-39-64)10-4-8-50-16-34-60-35-17-50)14-2-1-3-15-57(69)29-47-65-40-22-54(23-41-65)12-6-13-55-26-44-67(45-27-55)49-31-59(71)63-33-7-32-62-58(70)30-48-66-42-24-53(25-43-66)11-5-9-51-18-36-61-37-19-51/h50-55,60-61H,1-49H2,(H,62,70)(H,63,71)
InChIKeyAAPPLSCSQYXVAQ-UHFFFAOYSA-N
XLogP8.62
TPSA129.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.56
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide with MolForge

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Related Compounds

3-[4-[3-[1-[3-(3-acetamidopropylamino)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-(3-aminopropyl)propanamide;1-[4-[3-[1-(7-amino-3-oxoheptyl)piperidin-4-yl]propyl]piperidin-1-yl]-11-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]undecane-3,9-dione
CID 157499129
N-cyclohexyl-2,2-dimethylpropanamide;1-cyclohexyl-2,2-dimethylpropan-1-one;bis(2,2-dimethyl-N-(1-methylpiperidin-4-yl)propanamide);bis(2,2-dimethyl-1-(1-methylpiperidin-4-yl)propan-1-one);2,2-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide;2,2-dimethyl-1-(1-propan-2-ylpiperidin-4-yl)propan-1-one;2,2-dimethyl-N-propan-2-ylpropanamide
CID 157747692
9-Acetyl-2,2-dimethyl-1,9-diazaspiro[5.5]undecan-4-one;3,11-diacetyl-3,7,11-triazadispiro[5.1.58.36]hexadecan-15-one
CID 157768455
3-[4-[3-[1-[11-[4-[3-[1-(7-amino-3-oxoheptyl)piperidin-4-yl]propyl]piperidin-1-yl]-3,9-dioxoundecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide
CID 157798793
1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-4-yl)propan-1-one
CID 158326031
3-[4-[3-[1-[3-[3-[3-[4-[3-[1-[11-[4-[3-[1-(7-amino-3-oxoheptyl)piperidin-4-yl]propyl]piperidin-1-yl]-3,9-dioxoundecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-(3-aminopropyl)propanamide
CID 158957442
N-(3-acetamidopropyl)-3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanamide
CID 159876052
3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide;1-ethyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 160821733
4-Methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one
CID 167209855
3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide
CID 160821734

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide?
The IUPAC name of N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide (CID 157054688) is N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide.
What is the SMILES notation for N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide?
The canonical SMILES for N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide is O=C(CCCCCC(=O)CCN1CCC(CCCC2CCN(CCC(=O)NCCCNC(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1)CCN1CCC(CCCC2CCNCC2)CC1.
What is the InChIKey of N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide?
The InChIKey is AAPPLSCSQYXVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H108N8O4/c68-56(28-46-64-38-20-52(21-39-64)10-4-8-50-16-34-60-35-17-50)14-2-1-3-15-57(69)29-47-65-40-22-54(23-41-65)12-6-13-55-26-44-67(45-27-55)49-31-59(71)63-33-7-32-62-58(70)30-48-66-42-24-53(25-43-66)11-5-9-51-18-36-61-37-19-51/h50-55,60-61H,1-49H2,(H,62,70)(H,63,71).
What are the key properties of N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide?
N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide has a molecular weight of 993.56 g/mol, XLogP of 8.62, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propyl]-3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanamide is sourced from PubChem (CID 157054688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).