[2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide

C34H60Cl2N4O12 — CID 160595233

IUPAC[2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide
SMILESCCCC(=O)OCC(=O)NCCCCCCNC(=O)COC(=O)CCC.O=C(CO)NCCCCCCNC(=O)CO.O=C(Cl)CCCCC(=O)Cl
InChIInChI=1S/C18H32N2O6.C10H20N2O4.C6H8Cl2O2/c1-3-9-17(23)25-13-15(21)19-11-7-5-6-8-12-20-16(22)14-26-18(24)10-4-2;13-7-9(15)11-5-3-1-2-4-6-12-10(16)8-14;7-5(9)3-1-2-4-6(8)10/h3-14H2,1-2H3,(H,19,21)(H,20,22);13-14H,1-8H2,(H,11,15)(H,12,16);1-4H2
InChIKeyRDNSIVCAARSTCN-UHFFFAOYSA-N
MW787.78 g/mol
LogP2.31
Rot. Bonds29

About [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide

[2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide (PubChem CID 160595233) has the molecular formula C34H60Cl2N4O12 and a molecular weight of 787.78 g/mol. Its IUPAC name is [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide.

Molecular Properties

Compound Name[2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide
PubChem CID160595233
Molecular FormulaC34H60Cl2N4O12
Molecular Weight787.78 g/mol
Exact Mass786.36
IUPAC Name[2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide
SMILESCCCC(=O)OCC(=O)NCCCCCCNC(=O)COC(=O)CCC.O=C(CO)NCCCCCCNC(=O)CO.O=C(Cl)CCCCC(=O)Cl
InChIInChI=1S/C18H32N2O6.C10H20N2O4.C6H8Cl2O2/c1-3-9-17(23)25-13-15(21)19-11-7-5-6-8-12-20-16(22)14-26-18(24)10-4-2;13-7-9(15)11-5-3-1-2-4-6-12-10(16)8-14;7-5(9)3-1-2-4-6(8)10/h3-14H2,1-2H3,(H,19,21)(H,20,22);13-14H,1-8H2,(H,11,15)(H,12,16);1-4H2
InChIKeyRDNSIVCAARSTCN-UHFFFAOYSA-N
XLogP2.31
TPSA243.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.78
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(Z)-octadec-9-enyl]amino]-2-oxoethyl] 2-hydroxyacetate
CID 87207736
ethyl 5-(butanoylamino)pentanoate
CID 131842627
2-hydroxy-N-[7-[(2-hydroxyacetyl)amino]heptyl]acetamide
CID 119089107
[2-oxo-2-(pentadecylamino)ethyl] acetate
CID 11088732
N-[6-(butanoylamino)hexyl]butanamide
CID 5133798
ethyl 20-chloro-20-oxoicosanoate
CID 177225860
N-[10-[(2-hydroxyacetyl)amino]decyl]propanamide;neodymium
CID 171554602
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
butyl 9-chloro-9-oxononanoate
CID 11043595
6-O-[2-[2-[2-[9-[[2-(2-methoxyacetyl)oxyacetyl]amino]-2-oxononoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 1-O-[2-oxo-2-(2-oxopropoxy)ethyl] hexanedioate
CID 160524847
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703

Frequently Asked Questions

What is the IUPAC name of [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide?
The IUPAC name of [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide (CID 160595233) is [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide.
What is the SMILES notation for [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide?
The canonical SMILES for [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide is CCCC(=O)OCC(=O)NCCCCCCNC(=O)COC(=O)CCC.O=C(CO)NCCCCCCNC(=O)CO.O=C(Cl)CCCCC(=O)Cl.
What is the InChIKey of [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide?
The InChIKey is RDNSIVCAARSTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6.C10H20N2O4.C6H8Cl2O2/c1-3-9-17(23)25-13-15(21)19-11-7-5-6-8-12-20-16(22)14-26-18(24)10-4-2;13-7-9(15)11-5-3-1-2-4-6-12-10(16)8-14;7-5(9)3-1-2-4-6(8)10/h3-14H2,1-2H3,(H,19,21)(H,20,22);13-14H,1-8H2,(H,11,15)(H,12,16);1-4H2.
What are the key properties of [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide?
[2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide has a molecular weight of 787.78 g/mol, XLogP of 2.31, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[(2-butanoyloxyacetyl)amino]hexylamino]-2-oxoethyl] butanoate;hexanedioyl dichloride;2-hydroxy-N-[6-[(2-hydroxyacetyl)amino]hexyl]acetamide is sourced from PubChem (CID 160595233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).