2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide

C31H60N4O4 — CID 118183467

IUPAC2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
SMILESCCCCCCNCCCCC(NC(=O)C(CCCCNC(=O)CCCCC)NC(=O)CCCCC)C(C)=O
InChIInChI=1S/C31H60N4O4/c1-5-8-11-16-23-32-24-17-14-19-27(26(4)36)35-31(39)28(34-30(38)22-13-10-7-3)20-15-18-25-33-29(37)21-12-9-6-2/h27-28,32H,5-25H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)
InChIKeyRAHQQJLRTKIRLP-UHFFFAOYSA-N
MW552.85 g/mol
LogP5.33
Rot. Bonds27

About 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide

2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide (PubChem CID 118183467) has the molecular formula C31H60N4O4 and a molecular weight of 552.85 g/mol. Its IUPAC name is 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide.

Molecular Properties

Compound Name2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
PubChem CID118183467
Molecular FormulaC31H60N4O4
Molecular Weight552.85 g/mol
Exact Mass552.46
IUPAC Name2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
SMILESCCCCCCNCCCCC(NC(=O)C(CCCCNC(=O)CCCCC)NC(=O)CCCCC)C(C)=O
InChIInChI=1S/C31H60N4O4/c1-5-8-11-16-23-32-24-17-14-19-27(26(4)36)35-31(39)28(34-30(38)22-13-10-7-3)20-15-18-25-33-29(37)21-12-9-6-2/h27-28,32H,5-25H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)
InChIKeyRAHQQJLRTKIRLP-UHFFFAOYSA-N
XLogP5.33
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.85
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide with MolForge

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Related Compounds

N-(7-amino-2-oxoheptan-3-yl)-6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanamide
CID 144955370
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
CID 144955525
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
CID 59449931
N-[6-amino-1-[[6-amino-1-[[8-[[6-amino-1-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591923
N-[6-amino-1-[[6-amino-1-[[10-[[6-amino-1-[[6-amino-1-[[10-[(1,6-diamino-1-oxohexan-2-yl)amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591895
[6-amino-5-[6-[[12-azaniumyl-8-[[6-azaniumyl-2-(dodecanoylamino)hexanoyl]amino]-7-oxododecanoyl]amino]hexanoylamino]-6-oxohexyl]azanium
CID 71591957
2,6-bis(hexanoylamino)-N-[1-iodoiodanuidyl-6-(iodoiodanuidylamino)-1-oxohexan-2-yl]hexanamide
CID 148669249
N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide
CID 11239873

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide?
The IUPAC name of 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide (CID 118183467) is 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide.
What is the SMILES notation for 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide?
The canonical SMILES for 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide is CCCCCCNCCCCC(NC(=O)C(CCCCNC(=O)CCCCC)NC(=O)CCCCC)C(C)=O.
What is the InChIKey of 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide?
The InChIKey is RAHQQJLRTKIRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N4O4/c1-5-8-11-16-23-32-24-17-14-19-27(26(4)36)35-31(39)28(34-30(38)22-13-10-7-3)20-15-18-25-33-29(37)21-12-9-6-2/h27-28,32H,5-25H2,1-4H3,(H,33,37)(H,34,38)(H,35,39).
What are the key properties of 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide?
2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide has a molecular weight of 552.85 g/mol, XLogP of 5.33, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide is sourced from PubChem (CID 118183467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).