methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide

C38H70N6O10 — CID 158140787

IUPACmethyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide
SMILESCCCCCCCCNC(=O)C(=O)NCCCCCCNC(=O)C(=O)NCCCCCCCC.COC(=O)C(=O)NCCCCCCNC(=O)C(=O)OC
InChIInChI=1S/C26H50N4O4.C12H20N2O6/c1-3-5-7-9-11-15-19-27-23(31)25(33)29-21-17-13-14-18-22-30-26(34)24(32)28-20-16-12-10-8-6-4-2;1-19-11(17)9(15)13-7-5-3-4-6-8-14-10(16)12(18)20-2/h3-22H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,30,34);3-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyFTXINOMHDOWZPT-UHFFFAOYSA-N
MW771.01 g/mol
LogP2.86
Rot. Bonds28

About methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide

methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide (PubChem CID 158140787) has the molecular formula C38H70N6O10 and a molecular weight of 771.01 g/mol. Its IUPAC name is methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide.

Molecular Properties

Compound Namemethyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide
PubChem CID158140787
Molecular FormulaC38H70N6O10
Molecular Weight771.01 g/mol
Exact Mass770.52
IUPAC Namemethyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide
SMILESCCCCCCCCNC(=O)C(=O)NCCCCCCNC(=O)C(=O)NCCCCCCCC.COC(=O)C(=O)NCCCCCCNC(=O)C(=O)OC
InChIInChI=1S/C26H50N4O4.C12H20N2O6/c1-3-5-7-9-11-15-19-27-23(31)25(33)29-21-17-13-14-18-22-30-26(34)24(32)28-20-16-12-10-8-6-4-2;1-19-11(17)9(15)13-7-5-3-4-6-8-14-10(16)12(18)20-2/h3-22H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,30,34);3-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyFTXINOMHDOWZPT-UHFFFAOYSA-N
XLogP2.86
TPSA227.20 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide with MolForge

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Related Compounds

methyl 2-[4-[(2-methoxy-2-oxoacetyl)amino]butylamino]-2-oxoacetate
CID 118608572
N,N'-diheptyloxamide
CID 3417538
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
hexyl 2-oxo-2-(propylamino)acetate
CID 6420423
methyl N-nonylcarbamate
CID 5102101
methyl 2-(3-hydroxypropylamino)-2-oxoacetate
CID 45082405
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
CID 102308082
N'-(3-chloropropyl)-N-pentyloxamide
CID 108513677
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-oxo-N-tetradecyloctadecanamide
CID 87948435
N-tetradecylpentanamide
CID 87172595
N'-(3-methylbutyl)-N-pentyloxamide
CID 108521757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide?
The IUPAC name of methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide (CID 158140787) is methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide.
What is the SMILES notation for methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide?
The canonical SMILES for methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide is CCCCCCCCNC(=O)C(=O)NCCCCCCNC(=O)C(=O)NCCCCCCCC.COC(=O)C(=O)NCCCCCCNC(=O)C(=O)OC.
What is the InChIKey of methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide?
The InChIKey is FTXINOMHDOWZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O4.C12H20N2O6/c1-3-5-7-9-11-15-19-27-23(31)25(33)29-21-17-13-14-18-22-30-26(34)24(32)28-20-16-12-10-8-6-4-2;1-19-11(17)9(15)13-7-5-3-4-6-8-14-10(16)12(18)20-2/h3-22H2,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,30,34);3-8H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide?
methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide has a molecular weight of 771.01 g/mol, XLogP of 2.86, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(2-methoxy-2-oxoacetyl)amino]hexylamino]-2-oxoacetate;N-octyl-N'-[6-[[2-(octylamino)-2-oxoacetyl]amino]hexyl]oxamide is sourced from PubChem (CID 158140787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).