3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide

C39H79N5O3 — CID 91096579

IUPAC3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide
SMILESCCC(C)(C)CC(C)(C)CNC(=O)CCNCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C39H79N5O3/c1-16-36(8,9)27-39(14,15)30-41-31(45)17-20-40-21-24-44(22-18-32(46)42-28-37(10,11)25-34(2,3)4)23-19-33(47)43-29-38(12,13)26-35(5,6)7/h40H,16-30H2,1-15H3,(H,41,45)(H,42,46)(H,43,47)
InChIKeyYXPFHNDYUSYNPO-UHFFFAOYSA-N
MW666.09 g/mol
LogP7.17
Rot. Bonds23

About 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide

3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide (PubChem CID 91096579) has the molecular formula C39H79N5O3 and a molecular weight of 666.09 g/mol. Its IUPAC name is 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide.

Molecular Properties

Compound Name3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide
PubChem CID91096579
Molecular FormulaC39H79N5O3
Molecular Weight666.09 g/mol
Exact Mass665.62
IUPAC Name3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide
SMILESCCC(C)(C)CC(C)(C)CNC(=O)CCNCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C39H79N5O3/c1-16-36(8,9)27-39(14,15)30-41-31(45)17-20-40-21-24-44(22-18-32(46)42-28-37(10,11)25-34(2,3)4)23-19-33(47)43-29-38(12,13)26-35(5,6)7/h40H,16-30H2,1-15H3,(H,41,45)(H,42,46)(H,43,47)
InChIKeyYXPFHNDYUSYNPO-UHFFFAOYSA-N
XLogP7.17
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.09
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-Amino-2,2,4(or2,4,4)-trimethylhexyl)-3-((6-amino-2,2,4(or2,4,4)-trimethylhexyl)amino)propionamide, mono(2-cyanoethyl) derivative
CID 56842696
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]ethylamino]ethylamino]-N-dodecylpropanamide
CID 16006200
3-[2-[2-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 16006298
3-[2-aminoethyl-[2-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl]amino]-N-dodecylpropanamide
CID 16006300
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethylamino]-N-tetradecylpropanamide
CID 46241400
3-[2-aminoethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241401
3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]-N-dodecylpropanamide
CID 46241492
3-[2-aminoethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 46241493
3-[ethyl-[2-[ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]ethyl]amino]-N-tetradecylpropanamide
CID 46241594
3-[ethyl-[2-[ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]ethyl]amino]-N-pentadecylpropanamide
CID 46241596
3-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-methylamino]-N-dodecylpropanamide
CID 46241704
N-dodecyl-3-[2-[[3-(dodecylamino)-3-oxopropyl]-methylamino]ethylamino]propanamide
CID 46241705

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide?
The IUPAC name of 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide (CID 91096579) is 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide.
What is the SMILES notation for 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide?
The canonical SMILES for 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide is CCC(C)(C)CC(C)(C)CNC(=O)CCNCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide?
The InChIKey is YXPFHNDYUSYNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79N5O3/c1-16-36(8,9)27-39(14,15)30-41-31(45)17-20-40-21-24-44(22-18-32(46)42-28-37(10,11)25-34(2,3)4)23-19-33(47)43-29-38(12,13)26-35(5,6)7/h40H,16-30H2,1-15H3,(H,41,45)(H,42,46)(H,43,47).
What are the key properties of 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide?
3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide has a molecular weight of 666.09 g/mol, XLogP of 7.17, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]ethylamino]-N-(2,2,4,4-tetramethylhexyl)propanamide is sourced from PubChem (CID 91096579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).