N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide

C28H54N4O4 — CID 129160890

IUPACN-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
SMILESCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCC)C(=O)NCCNC(=O)CCC
InChIInChI=1S/C28H54N4O4/c1-4-7-9-11-13-19-26(34)29-21-16-15-18-24(32-27(35)20-14-12-10-8-5-2)28(36)31-23-22-30-25(33)17-6-3/h24H,4-23H2,1-3H3,(H,29,34)(H,30,33)(H,31,36)(H,32,35)
InChIKeyXULCONLLGILJOG-UHFFFAOYSA-N
MW510.76 g/mol
LogP4.51
Rot. Bonds24

About N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide

N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide (PubChem CID 129160890) has the molecular formula C28H54N4O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide.

Molecular Properties

Compound NameN-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
PubChem CID129160890
Molecular FormulaC28H54N4O4
Molecular Weight510.76 g/mol
Exact Mass510.41
IUPAC NameN-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
SMILESCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCC)C(=O)NCCNC(=O)CCC
InChIInChI=1S/C28H54N4O4/c1-4-7-9-11-13-19-26(34)29-21-16-15-18-24(32-27(35)20-14-12-10-8-5-2)28(36)31-23-22-30-25(33)17-6-3/h24H,4-23H2,1-3H3,(H,29,34)(H,30,33)(H,31,36)(H,32,35)
InChIKeyXULCONLLGILJOG-UHFFFAOYSA-N
XLogP4.51
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.76
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
[6-(carboxyamino)-1-[6-(dodecanoylamino)hexylamino]-1-oxohexan-2-yl]carbamic acid
CID 174242727
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007
2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
CID 118183467
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide?
The IUPAC name of N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide (CID 129160890) is N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide.
What is the SMILES notation for N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide?
The canonical SMILES for N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide is CCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCC)C(=O)NCCNC(=O)CCC.
What is the InChIKey of N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide?
The InChIKey is XULCONLLGILJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N4O4/c1-4-7-9-11-13-19-26(34)29-21-16-15-18-24(32-27(35)20-14-12-10-8-5-2)28(36)31-23-22-30-25(33)17-6-3/h24H,4-23H2,1-3H3,(H,29,34)(H,30,33)(H,31,36)(H,32,35).
What are the key properties of N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide?
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide has a molecular weight of 510.76 g/mol, XLogP of 4.51, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide is sourced from PubChem (CID 129160890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).