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

C72H133N11O6 — CID 158957442

IUPAC3-[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
SMILESNCCCCC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(=O)CCN3CCC(CCCC4CCN(CCC(=O)NCCCNC(=O)CCN5CCC(CCCC6CCN(CCC(=O)NCCCN)CC6)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C72H133N11O6/c73-38-5-4-19-69(86)34-57-80-47-24-62(25-48-80)12-6-11-61-20-43-78(44-21-61)55-32-67(84)17-2-1-3-18-68(85)33-56-79-45-22-63(23-46-79)13-7-14-64-28-51-82(52-29-64)59-36-71(88)76-41-10-42-77-72(89)37-60-83-53-30-66(31-54-83)16-8-15-65-26-49-81(50-27-65)58-35-70(87)75-40-9-39-74/h61-66H,1-60,73-74H2,(H,75,87)(H,76,88)(H,77,89)
InChIKeyJMELYPQHVLAJIH-UHFFFAOYSA-N
MW1248.93 g/mol
LogP8.98
Rot. Bonds47

About 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

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 (PubChem CID 158957442) has the molecular formula C72H133N11O6 and a molecular weight of 1248.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158957442
Molecular FormulaC72H133N11O6
Molecular Weight1248.93 g/mol
Exact Mass1248.04
IUPAC Name3-[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
SMILESNCCCCC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(=O)CCN3CCC(CCCC4CCN(CCC(=O)NCCCNC(=O)CCN5CCC(CCCC6CCN(CCC(=O)NCCCN)CC6)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C72H133N11O6/c73-38-5-4-19-69(86)34-57-80-47-24-62(25-48-80)12-6-11-61-20-43-78(44-21-61)55-32-67(84)17-2-1-3-18-68(85)33-56-79-45-22-63(23-46-79)13-7-14-64-28-51-82(52-29-64)59-36-71(88)76-41-10-42-77-72(89)37-60-83-53-30-66(31-54-83)16-8-15-65-26-49-81(50-27-65)58-35-70(87)75-40-9-39-74/h61-66H,1-60,73-74H2,(H,75,87)(H,76,88)(H,77,89)
InChIKeyJMELYPQHVLAJIH-UHFFFAOYSA-N
XLogP8.98
TPSA209.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds47
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.93
LogP ≤ 58.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1R,2R,9S,11S,17S)-11-[3-[(4aS,5R,11aR,11bS)-8-oxo-1,2,3,4,4a,5,6,9,10,11,11a,11b-dodecahydropyrido[2,1-f][1,6]naphthyridin-5-yl]propyl]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 155533402
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
4-cyclohexyl-N-propan-2-ylbutanamide;N-[[1-[2-(dimethylamino)ethyl]-4-[2-(methylamino)ethyl]piperazin-2-yl]methyl]propan-2-amine;1,4-dimethyl-N-propan-2-ylpiperazine-2-carboxamide;2-(4-methylpiperazin-1-yl)-N-propan-2-ylacetamide;N-propan-2-ylpiperidine-3-carboxamide
CID 157444280
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
1-Propan-2-ylpiperidine;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-ylpiperidin-2-one;5-propan-2-ylpiperidin-2-one;6-propan-2-ylpiperidin-2-one
CID 158694385
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCCC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(=O)CCN3CCC(CCCC4CCN(CCC(=O)NCCCNC(=O)CCN5CCC(CCCC6CCN(CCC(=O)NCCCN)CC6)CC5)CC4)CC3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is JMELYPQHVLAJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H133N11O6/c73-38-5-4-19-69(86)34-57-80-47-24-62(25-48-80)12-6-11-61-20-43-78(44-21-61)55-32-67(84)17-2-1-3-18-68(85)33-56-79-45-22-63(23-46-79)13-7-14-64-28-51-82(52-29-64)59-36-71(88)76-41-10-42-77-72(89)37-60-83-53-30-66(31-54-83)16-8-15-65-26-49-81(50-27-65)58-35-70(87)75-40-9-39-74/h61-66H,1-60,73-74H2,(H,75,87)(H,76,88)(H,77,89).
What are the key properties of 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?
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 has a molecular weight of 1248.93 g/mol, XLogP of 8.98, 47 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158957442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).