2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane

C33H65N5O10 — CID 157161409

IUPAC2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane
SMILESC.C.CCCCC(=O)NCCCCC(NC(=O)CCCC)C(=O)O.CCCCC(=O)ON1C(=O)CCC1=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C16H30N2O4.C9H13NO4.C6H14N2O2.2CH4/c1-3-5-10-14(19)17-12-8-7-9-13(16(21)22)18-15(20)11-6-4-2;1-2-3-4-9(13)14-10-7(11)5-6-8(10)12;7-4-2-1-3-5(8)6(9)10;;/h13H,3-12H2,1-2H3,(H,17,19)(H,18,20)(H,21,22);2-6H2,1H3;5H,1-4,7-8H2,(H,9,10);2*1H4
InChIKeyAMKMREPQMDVLJP-UHFFFAOYSA-N
MW691.91 g/mol
LogP3.81
Rot. Bonds22

About 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane

2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane (PubChem CID 157161409) has the molecular formula C33H65N5O10 and a molecular weight of 691.91 g/mol. Its IUPAC name is 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane.

Molecular Properties

Compound Name2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane
PubChem CID157161409
Molecular FormulaC33H65N5O10
Molecular Weight691.91 g/mol
Exact Mass691.47
IUPAC Name2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane
SMILESC.C.CCCCC(=O)NCCCCC(NC(=O)CCCC)C(=O)O.CCCCC(=O)ON1C(=O)CCC1=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C16H30N2O4.C9H13NO4.C6H14N2O2.2CH4/c1-3-5-10-14(19)17-12-8-7-9-13(16(21)22)18-15(20)11-6-4-2;1-2-3-4-9(13)14-10-7(11)5-6-8(10)12;7-4-2-1-3-5(8)6(9)10;;/h13H,3-12H2,1-2H3,(H,17,19)(H,18,20)(H,21,22);2-6H2,1H3;5H,1-4,7-8H2,(H,9,10);2*1H4
InChIKeyAMKMREPQMDVLJP-UHFFFAOYSA-N
XLogP3.81
TPSA248.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.91
LogP ≤ 53.81
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'}

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Related Compounds

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
2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate
CID 159583984
5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)
CID 167679269
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 87756856
5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2,6-diaminohexanoic acid
CID 174862072
bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid
CID 175572052
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane?
The IUPAC name of 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane (CID 157161409) is 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane.
What is the SMILES notation for 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane?
The canonical SMILES for 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane is C.C.CCCCC(=O)NCCCCC(NC(=O)CCCC)C(=O)O.CCCCC(=O)ON1C(=O)CCC1=O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane?
The InChIKey is AMKMREPQMDVLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4.C9H13NO4.C6H14N2O2.2CH4/c1-3-5-10-14(19)17-12-8-7-9-13(16(21)22)18-15(20)11-6-4-2;1-2-3-4-9(13)14-10-7(11)5-6-8(10)12;7-4-2-1-3-5(8)6(9)10;;/h13H,3-12H2,1-2H3,(H,17,19)(H,18,20)(H,21,22);2-6H2,1H3;5H,1-4,7-8H2,(H,9,10);2*1H4.
What are the key properties of 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane?
2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane has a molecular weight of 691.91 g/mol, XLogP of 3.81, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane is sourced from PubChem (CID 157161409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).