(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide

C21H41N3O3 — CID 71362769

IUPAC(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
SMILESCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC)C(=O)NCCCC
InChIInChI=1S/C21H41N3O3/c1-4-7-10-11-12-13-20(26)24-18(21(27)23-17-9-6-3)14-15-19(25)22-16-8-5-2/h18H,4-17H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyROVCBBIYGALCJO-SFHVURJKSA-N
MW383.58 g/mol
LogP3.44
Rot. Bonds17

About (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide

(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide (PubChem CID 71362769) has the molecular formula C21H41N3O3 and a molecular weight of 383.58 g/mol. Its IUPAC name is (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
PubChem CID71362769
Molecular FormulaC21H41N3O3
Molecular Weight383.58 g/mol
Exact Mass383.31
IUPAC Name(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
SMILESCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC)C(=O)NCCCC
InChIInChI=1S/C21H41N3O3/c1-4-7-10-11-12-13-20(26)24-18(21(27)23-17-9-6-3)14-15-19(25)22-16-8-5-2/h18H,4-17H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyROVCBBIYGALCJO-SFHVURJKSA-N
XLogP3.44
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.44
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)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
CID 59449931
(2S)-2-[(2-aminoacetyl)amino]-N,N'-dibutylpentanediamide
CID 177434550
[11-[[1,5-dioxo-1,5-bis(undecylamino)pentan-2-yl]amino]-11-oxoundecyl]-(2-hydroxyethyl)-dimethylazanium
CID 101025166
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 10698964
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide?
The IUPAC name of (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide (CID 71362769) is (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide.
What is the SMILES notation for (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide?
The canonical SMILES for (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide is CCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC)C(=O)NCCCC.
What is the InChIKey of (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide?
The InChIKey is ROVCBBIYGALCJO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H41N3O3/c1-4-7-10-11-12-13-20(26)24-18(21(27)23-17-9-6-3)14-15-19(25)22-16-8-5-2/h18H,4-17H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1.
What are the key properties of (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide?
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide has a molecular weight of 383.58 g/mol, XLogP of 3.44, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide is sourced from PubChem (CID 71362769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).