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

C40H81N5O3 — CID 90984779

IUPAC3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide
SMILESCN(CCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C40H81N5O3/c1-35(2,3)26-38(10,11)29-41-32(46)18-23-44(16)21-17-22-45(24-19-33(47)42-30-39(12,13)27-36(4,5)6)25-20-34(48)43-31-40(14,15)28-37(7,8)9/h17-31H2,1-16H3,(H,41,46)(H,42,47)(H,43,48)
InChIKeyBSLGJOUFKUEXBZ-UHFFFAOYSA-N
MW680.12 g/mol
LogP7.52
Rot. Bonds22

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

3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide (PubChem CID 90984779) has the molecular formula C40H81N5O3 and a molecular weight of 680.12 g/mol. Its IUPAC name is 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide.

Molecular Properties

Compound Name3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide
PubChem CID90984779
Molecular FormulaC40H81N5O3
Molecular Weight680.12 g/mol
Exact Mass679.63
IUPAC Name3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide
SMILESCN(CCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C
InChIInChI=1S/C40H81N5O3/c1-35(2,3)26-38(10,11)29-41-32(46)18-23-44(16)21-17-22-45(24-19-33(47)42-30-39(12,13)27-36(4,5)6)25-20-34(48)43-31-40(14,15)28-37(7,8)9/h17-31H2,1-16H3,(H,41,46)(H,42,47)(H,43,48)
InChIKeyBSLGJOUFKUEXBZ-UHFFFAOYSA-N
XLogP7.52
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.12
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Propanamide, N-(3-(dibutylamino)-3-oxopropyl)-2,2-dimethyl-
CID 3067808
N-[6-(3,3-dimethylbutanoylamino)hexyl]-3,3-dimethylbutanamide
CID 4454112
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-(dimethylamino)-N-[6-[3-(dimethylamino)propanoylamino]hexyl]propanamide
CID 3839560
[3-(4,4-Dimethylpentylamino)-3-oxopropyl]azanium
CID 20608663
3-amino-N-(4,4-dimethylpentyl)propanamide
CID 20608664
2,2,3,3-tetramethyl-N-[3-[methyl-[3-(2,2,3,3-tetramethylbutanoylamino)propyl]amino]propyl]butanamide
CID 20759278
[3-(4,4-Dimethylpentylamino)-3-oxopropyl]azanide
CID 20773510
3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-methylamino]-N-dodecylpropanamide
CID 46240562
N-dodecyl-3-[3-[[3-(dodecylamino)-3-oxopropyl]-methylamino]propylamino]propanamide
CID 46240563
N-dodecyl-3-[[3-(dodecylamino)-3-oxopropyl]-[3-(methylamino)propyl]amino]propanamide
CID 46240566
3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
CID 46240570

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The IUPAC name of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide (CID 90984779) is 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide.
What is the SMILES notation for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The canonical SMILES for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide is CN(CCCN(CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
The InChIKey is BSLGJOUFKUEXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81N5O3/c1-35(2,3)26-38(10,11)29-41-32(46)18-23-44(16)21-17-22-45(24-19-33(47)42-30-39(12,13)27-36(4,5)6)25-20-34(48)43-31-40(14,15)28-37(7,8)9/h17-31H2,1-16H3,(H,41,46)(H,42,47)(H,43,48).
What are the key properties of 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?
3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide has a molecular weight of 680.12 g/mol, XLogP of 7.52, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis[3-oxo-3-(2,2,4,4-tetramethylpentylamino)propyl]amino]propyl-methylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide is sourced from PubChem (CID 90984779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).