(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide

C33H65N3O3 — CID 71380986

IUPAC(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCCCCCC)C(=O)NCCCCCCCC
InChIInChI=1S/C33H65N3O3/c1-4-7-10-13-16-17-18-19-22-25-32(38)36-30(33(39)35-29-24-21-15-12-9-6-3)26-27-31(37)34-28-23-20-14-11-8-5-2/h30H,4-29H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/t30-/m0/s1
InChIKeyIOBUSPAWZOPJHI-PMERELPUSA-N
MW551.90 g/mol
LogP8.13
Rot. Bonds29

About (2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide

(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide (PubChem CID 71380986) has the molecular formula C33H65N3O3 and a molecular weight of 551.90 g/mol. Its IUPAC name is (2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide.

Molecular Properties

Compound Name(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
PubChem CID71380986
Molecular FormulaC33H65N3O3
Molecular Weight551.90 g/mol
Exact Mass551.50
IUPAC Name(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCCCCCC)C(=O)NCCCCCCCC
InChIInChI=1S/C33H65N3O3/c1-4-7-10-13-16-17-18-19-22-25-32(38)36-30(33(39)35-29-24-21-15-12-9-6-3)26-27-31(37)34-28-23-20-14-11-8-5-2/h30H,4-29H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/t30-/m0/s1
InChIKeyIOBUSPAWZOPJHI-PMERELPUSA-N
XLogP8.13
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.90
LogP ≤ 58.13
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-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(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-(dodecanoylamino)-N,N'-dioctylpentanediamide?
The IUPAC name of (2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide (CID 71380986) is (2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide.
What is the SMILES notation for (2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide?
The canonical SMILES for (2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCCCCCC)C(=O)NCCCCCCCC.
What is the InChIKey of (2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide?
The InChIKey is IOBUSPAWZOPJHI-PMERELPUSA-N. The full InChI is InChI=1S/C33H65N3O3/c1-4-7-10-13-16-17-18-19-22-25-32(38)36-30(33(39)35-29-24-21-15-12-9-6-3)26-27-31(37)34-28-23-20-14-11-8-5-2/h30H,4-29H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/t30-/m0/s1.
What are the key properties of (2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide?
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide has a molecular weight of 551.90 g/mol, XLogP of 8.13, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide is sourced from PubChem (CID 71380986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).