N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide

C28H56N4O4S — CID 162131322

IUPACN-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide
SMILESCCCC(N)C(=O)CCCCCC(NC(=O)CSCC)C(C)=O.CCCCCCC(N)C(=O)NCCC
InChIInChI=1S/C17H32N2O3S.C11H24N2O/c1-4-9-14(18)16(21)11-8-6-7-10-15(13(3)20)19-17(22)12-23-5-2;1-3-5-6-7-8-10(12)11(14)13-9-4-2/h14-15H,4-12,18H2,1-3H3,(H,19,22);10H,3-9,12H2,1-2H3,(H,13,14)
InChIKeyZIRWSPAXAWVTNP-UHFFFAOYSA-N
MW544.85 g/mol
LogP4.27
Rot. Bonds22

About N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide

N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide (PubChem CID 162131322) has the molecular formula C28H56N4O4S and a molecular weight of 544.85 g/mol. Its IUPAC name is N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide.

Molecular Properties

Compound NameN-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide
PubChem CID162131322
Molecular FormulaC28H56N4O4S
Molecular Weight544.85 g/mol
Exact Mass544.40
IUPAC NameN-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide
SMILESCCCC(N)C(=O)CCCCCC(NC(=O)CSCC)C(C)=O.CCCCCCC(N)C(=O)NCCC
InChIInChI=1S/C17H32N2O3S.C11H24N2O/c1-4-9-14(18)16(21)11-8-6-7-10-15(13(3)20)19-17(22)12-23-5-2;1-3-5-6-7-8-10(12)11(14)13-9-4-2/h14-15H,4-12,18H2,1-3H3,(H,19,22);10H,3-9,12H2,1-2H3,(H,13,14)
InChIKeyZIRWSPAXAWVTNP-UHFFFAOYSA-N
XLogP4.27
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.85
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide
CID 87813110
(2R)-2-[(9S)-9-amino-3,10-dioxotetradecyl]-4-oxoheptadecanedioic acid;(3S)-3-aminohexan-2-one;14-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid;methane
CID 159072990
2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide
CID 22895166
2-amino-N-propylpentanamide
CID 43649977
(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
CID 146471914
(2S)-2-amino-N-[3-oxo-3-(propylamino)propyl]hexanamide
CID 113304795
2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
CID 118183467
2-amino-N-hexylhexanamide
CID 60852762
(2R)-2-amino-N-butylpentanamide
CID 82668431
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
CID 59449931
N-(7-amino-2-oxoheptan-3-yl)-6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanamide
CID 144955370
(5S)-5-amino-15-(3-aminopropylamino)-1-(hexylamino)pentadecan-6-one
CID 58260284

Frequently Asked Questions

What is the IUPAC name of N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide?
The IUPAC name of N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide (CID 162131322) is N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide.
What is the SMILES notation for N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide?
The canonical SMILES for N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide is CCCC(N)C(=O)CCCCCC(NC(=O)CSCC)C(C)=O.CCCCCCC(N)C(=O)NCCC.
What is the InChIKey of N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide?
The InChIKey is ZIRWSPAXAWVTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3S.C11H24N2O/c1-4-9-14(18)16(21)11-8-6-7-10-15(13(3)20)19-17(22)12-23-5-2;1-3-5-6-7-8-10(12)11(14)13-9-4-2/h14-15H,4-12,18H2,1-3H3,(H,19,22);10H,3-9,12H2,1-2H3,(H,13,14).
What are the key properties of N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide?
N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide has a molecular weight of 544.85 g/mol, XLogP of 4.27, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide is sourced from PubChem (CID 162131322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).