2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate

C23H45N5O11 — CID 159583984

IUPAC2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate
SMILESC.CC(=O)NCCCCC(NC(C)=O)C(=O)O.CC(=O)ON1C(=O)CCC1=O.NCCCCC(N)C(=O)O.O
InChIInChI=1S/C10H18N2O4.C6H14N2O2.C6H7NO4.CH4.H2O/c1-7(13)11-6-4-3-5-9(10(15)16)12-8(2)14;7-4-2-1-3-5(8)6(9)10;1-4(8)11-7-5(9)2-3-6(7)10;;/h9H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16);5H,1-4,7-8H2,(H,9,10);2-3H2,1H3;1H4;1H2
InChIKeyLLIVMWDESMZXRN-UHFFFAOYSA-N
MW567.64 g/mol
LogP-1.17
Rot. Bonds13

About 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate

2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate (PubChem CID 159583984) has the molecular formula C23H45N5O11 and a molecular weight of 567.64 g/mol. Its IUPAC name is 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate.

Molecular Properties

Compound Name2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate
PubChem CID159583984
Molecular FormulaC23H45N5O11
Molecular Weight567.64 g/mol
Exact Mass567.31
IUPAC Name2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate
SMILESC.CC(=O)NCCCCC(NC(C)=O)C(=O)O.CC(=O)ON1C(=O)CCC1=O.NCCCCC(N)C(=O)O.O
InChIInChI=1S/C10H18N2O4.C6H14N2O2.C6H7NO4.CH4.H2O/c1-7(13)11-6-4-3-5-9(10(15)16)12-8(2)14;7-4-2-1-3-5(8)6(9)10;1-4(8)11-7-5(9)2-3-6(7)10;;/h9H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16);5H,1-4,7-8H2,(H,9,10);2-3H2,1H3;1H4;1H2
InChIKeyLLIVMWDESMZXRN-UHFFFAOYSA-N
XLogP-1.17
TPSA280.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 5-1.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate with MolForge

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Launch Full Analysis

Related Compounds

N-(5-aminopentyl)acetamide;(2,5-dioxopyrrolidin-1-yl) acetate;pentane-1,5-diamine
CID 161410533
2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane
CID 157161409
N-(5-acetamido-6-hydroxyhexyl)acetamide;2,6-diaminohexan-1-ol;(2,5-dioxopyrrolidin-1-yl) acetate;methane
CID 161076807
bis(2,6-bis(butanoylamino)hexanoic acid);2,6-bis(4-oxopentanoylamino)hexanoic acid;tris(2,6-diaminohexanoic acid);bis((2,5-dioxopyrrolidin-1-yl) butanoate);(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;methane
CID 161078548
(2S)-2-acetamido-5-aminopentanoic acid;(2S)-2,5-diaminopentanoic acid
CID 159030403
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate
CID 160722960
2,5-diacetamidopentanoic acid
CID 10398396
2-acetamido-6-aminohexanoic acid;2-aminoacetic acid
CID 174935142
(2,5-dioxopyrrolidin-1-yl) 3-[[6-acetamido-2-((113C)methyl(15N)amino)(613C)hexanoyl]amino]propanoate
CID 135251395
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054

Frequently Asked Questions

What is the IUPAC name of 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate?
The IUPAC name of 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate (CID 159583984) is 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate.
What is the SMILES notation for 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate?
The canonical SMILES for 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate is C.CC(=O)NCCCCC(NC(C)=O)C(=O)O.CC(=O)ON1C(=O)CCC1=O.NCCCCC(N)C(=O)O.O.
What is the InChIKey of 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate?
The InChIKey is LLIVMWDESMZXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4.C6H14N2O2.C6H7NO4.CH4.H2O/c1-7(13)11-6-4-3-5-9(10(15)16)12-8(2)14;7-4-2-1-3-5(8)6(9)10;1-4(8)11-7-5(9)2-3-6(7)10;;/h9H,3-6H2,1-2H3,(H,11,13)(H,12,14)(H,15,16);5H,1-4,7-8H2,(H,9,10);2-3H2,1H3;1H4;1H2.
What are the key properties of 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate?
2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate has a molecular weight of 567.64 g/mol, XLogP of -1.17, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate is sourced from PubChem (CID 159583984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).