3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide

C62H124N8O8 — CID 176741157

IUPAC3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide
SMILESCCCCCCCCCCNC(=O)C(O)CN(CCCN1CCN(CCCN(CC(O)C(=O)NCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCC)CC1)CC(O)C(=O)NCCCCCCCCCC
InChIInChI=1S/C62H124N8O8/c1-5-9-13-17-21-25-29-33-39-63-59(75)55(71)51-69(52-56(72)60(76)64-40-34-30-26-22-18-14-10-6-2)45-37-43-67-47-49-68(50-48-67)44-38-46-70(53-57(73)61(77)65-41-35-31-27-23-19-15-11-7-3)54-58(74)62(78)66-42-36-32-28-24-20-16-12-8-4/h55-58,71-74H,5-54H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)
InChIKeyKGZLXJOUYCFKSX-UHFFFAOYSA-N
MW1109.72 g/mol
LogP8.46
Rot. Bonds56

About 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide

3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide (PubChem CID 176741157) has the molecular formula C62H124N8O8 and a molecular weight of 1109.72 g/mol. Its IUPAC name is 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide.

Molecular Properties

Compound Name3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide
PubChem CID176741157
Molecular FormulaC62H124N8O8
Molecular Weight1109.72 g/mol
Exact Mass1108.95
IUPAC Name3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide
SMILESCCCCCCCCCCNC(=O)C(O)CN(CCCN1CCN(CCCN(CC(O)C(=O)NCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCC)CC1)CC(O)C(=O)NCCCCCCCCCC
InChIInChI=1S/C62H124N8O8/c1-5-9-13-17-21-25-29-33-39-63-59(75)55(71)51-69(52-56(72)60(76)64-40-34-30-26-22-18-14-10-6-2)45-37-43-67-47-49-68(50-48-67)44-38-46-70(53-57(73)61(77)65-41-35-31-27-23-19-15-11-7-3)54-58(74)62(78)66-42-36-32-28-24-20-16-12-8-4/h55-58,71-74H,5-54H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)
InChIKeyKGZLXJOUYCFKSX-UHFFFAOYSA-N
XLogP8.46
TPSA210.28 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.72
LogP ≤ 58.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide with MolForge

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Related Compounds

3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide
CID 177295729
3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 177295772
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176644700
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2,3-dihydroxypropyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176644819
3-[[4-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]cyclohexyl]-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176741173
decyl 3-[2-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]ethyl-[2-[4-[2-[bis(3-decoxy-2-hydroxy-3-oxopropyl)amino]ethyl]piperazin-1-yl]ethyl]amino]-2-hydroxypropanoate
CID 176741179
N-pentyl-2-(3-pyrrolidin-1-ylpropylamino)propanamide
CID 60721100
2,3-dihydroxy-N-tetradecylpropanamide
CID 172845175
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
CID 54494521
N-[3-[4-[3-[bis(4-methylpentyl)amino]propyl]piperazin-1-yl]propyl]-N-butyl-4-methylpentan-1-amine;ethane
CID 142586854
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide?
The IUPAC name of 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide (CID 176741157) is 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide.
What is the SMILES notation for 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide?
The canonical SMILES for 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide is CCCCCCCCCCNC(=O)C(O)CN(CCCN1CCN(CCCN(CC(O)C(=O)NCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCC)CC1)CC(O)C(=O)NCCCCCCCCCC.
What is the InChIKey of 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide?
The InChIKey is KGZLXJOUYCFKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H124N8O8/c1-5-9-13-17-21-25-29-33-39-63-59(75)55(71)51-69(52-56(72)60(76)64-40-34-30-26-22-18-14-10-6-2)45-37-43-67-47-49-68(50-48-67)44-38-46-70(53-57(73)61(77)65-41-35-31-27-23-19-15-11-7-3)54-58(74)62(78)66-42-36-32-28-24-20-16-12-8-4/h55-58,71-74H,5-54H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78).
What are the key properties of 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide?
3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide has a molecular weight of 1109.72 g/mol, XLogP of 8.46, 56 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide is sourced from PubChem (CID 176741157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).