(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide

C47H93N3O3 — CID 71380985

IUPAC(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC[C@H](NC(=O)CCCCC)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H93N3O3/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42-48-45(51)41-40-44(50-46(52)39-36-9-6-3)47(53)49-43-38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h44H,4-43H2,1-3H3,(H,48,51)(H,49,53)(H,50,52)/t44-/m0/s1
InChIKeyQXQDBGPUJCGQFD-SJARJILFSA-N
MW748.28 g/mol
LogP13.59
Rot. Bonds43

About (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide

(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide (PubChem CID 71380985) has the molecular formula C47H93N3O3 and a molecular weight of 748.28 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
PubChem CID71380985
Molecular FormulaC47H93N3O3
Molecular Weight748.28 g/mol
Exact Mass747.72
IUPAC Name(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC[C@H](NC(=O)CCCCC)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H93N3O3/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42-48-45(51)41-40-44(50-46(52)39-36-9-6-3)47(53)49-43-38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h44H,4-43H2,1-3H3,(H,48,51)(H,49,53)(H,50,52)/t44-/m0/s1
InChIKeyQXQDBGPUJCGQFD-SJARJILFSA-N
XLogP13.59
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.28
LogP ≤ 513.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
[11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium
CID 101025166
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
CID 59449931
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
(2S)-2-[(2-aminoacetyl)amino]-N,N'-dibutylpentanediamide
CID 177434550
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide?
The IUPAC name of (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide (CID 71380985) is (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide.
What is the SMILES notation for (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide?
The canonical SMILES for (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide is CCCCCCCCCCCCCCCCCCNC(=O)CC[C@H](NC(=O)CCCCC)C(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide?
The InChIKey is QXQDBGPUJCGQFD-SJARJILFSA-N. The full InChI is InChI=1S/C47H93N3O3/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37-42-48-45(51)41-40-44(50-46(52)39-36-9-6-3)47(53)49-43-38-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h44H,4-43H2,1-3H3,(H,48,51)(H,49,53)(H,50,52)/t44-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide?
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide has a molecular weight of 748.28 g/mol, XLogP of 13.59, 43 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide is sourced from PubChem (CID 71380985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).