N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide

C31H60N2O5 — CID 177289167

IUPACN-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)NCCOCCOC
InChIInChI=1S/C31H60N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(35)33-28(21-22-29(34)27(2)3)31(36)32-23-24-38-26-25-37-4/h27-28H,5-26H2,1-4H3,(H,32,36)(H,33,35)/t28-/m0/s1
InChIKeyUSPPRLJGTBDYBM-NDEPHWFRSA-N
MW540.83 g/mol
LogP6.52
Rot. Bonds28

About N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide

N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide (PubChem CID 177289167) has the molecular formula C31H60N2O5 and a molecular weight of 540.83 g/mol. Its IUPAC name is N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
PubChem CID177289167
Molecular FormulaC31H60N2O5
Molecular Weight540.83 g/mol
Exact Mass540.45
IUPAC NameN-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)NCCOCCOC
InChIInChI=1S/C31H60N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(35)33-28(21-22-29(34)27(2)3)31(36)32-23-24-38-26-25-37-4/h27-28H,5-26H2,1-4H3,(H,32,36)(H,33,35)/t28-/m0/s1
InChIKeyUSPPRLJGTBDYBM-NDEPHWFRSA-N
XLogP6.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
(2S)-2-(hexadecanoylamino)-5-[3-[2-[2-[3-[(5-methyl-4-oxohexanoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 118581132
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
N-[2-[2-[2-[3-[2-[2-[2,5-bis[(2-bromoacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]tetradecanamide;ethane
CID 144871745
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764
18-[[(2S)-4-carboxy-1-oxo-1-(propylamino)butan-2-yl]amino]-18-oxooctadecanoic acid;2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
CID 158898054
N-[(2S)-5,5-dimethyl-1-oxo-1-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]hexan-2-yl]-7,7-dimethyloctanamide
CID 167634411
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide?
The IUPAC name of N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide (CID 177289167) is N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide.
What is the SMILES notation for N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide?
The canonical SMILES for N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)NCCOCCOC.
What is the InChIKey of N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide?
The InChIKey is USPPRLJGTBDYBM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H60N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(35)33-28(21-22-29(34)27(2)3)31(36)32-23-24-38-26-25-37-4/h27-28H,5-26H2,1-4H3,(H,32,36)(H,33,35)/t28-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide?
N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide has a molecular weight of 540.83 g/mol, XLogP of 6.52, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide is sourced from PubChem (CID 177289167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).