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

C93H177N15O33 — CID 161078548

IUPACbis(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
SMILESC.C.C.C.C.C.CC(=O)CCC(=O)NCCCCC(NC(=O)CCC(C)=O)C(=O)O.CC(=O)CCC(=O)ON1C(=O)CCC1=O.CCCC(=O)NCCCCC(NC(=O)CCC)C(=O)O.CCCC(=O)NCCCCC(NC(=O)CCC)C(=O)O.CCCC(=O)ON1C(=O)CCC1=O.CCCC(=O)ON1C(=O)CCC1=O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C16H26N2O6.2C14H26N2O4.C9H11NO5.2C8H11NO4.3C6H14N2O2.6CH4/c1-11(19)6-8-14(21)17-10-4-3-5-13(16(23)24)18-15(22)9-7-12(2)20;2*1-3-7-12(17)15-10-6-5-9-11(14(19)20)16-13(18)8-4-2;1-6(11)2-5-9(14)15-10-7(12)3-4-8(10)13;2*1-2-3-8(12)13-9-6(10)4-5-7(9)11;3*7-4-2-1-3-5(8)6(9)10;;;;;;/h13H,3-10H2,1-2H3,(H,17,21)(H,18,22)(H,23,24);2*11H,3-10H2,1-2H3,(H,15,17)(H,16,18)(H,19,20);2-5H2,1H3;2*2-5H2,1H3;3*5H,1-4,7-8H2,(H,9,10);6*1H4
InChIKeyUFPJAWOBUXUJNO-UHFFFAOYSA-N
MW2033.51 g/mol
LogP6.61
Rot. Bonds60

About 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

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 (PubChem CID 161078548) has the molecular formula C93H177N15O33 and a molecular weight of 2033.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID161078548
Molecular FormulaC93H177N15O33
Molecular Weight2033.51 g/mol
Exact Mass2032.26
IUPAC Namebis(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
SMILESC.C.C.C.C.C.CC(=O)CCC(=O)NCCCCC(NC(=O)CCC(C)=O)C(=O)O.CC(=O)CCC(=O)ON1C(=O)CCC1=O.CCCC(=O)NCCCCC(NC(=O)CCC)C(=O)O.CCCC(=O)NCCCCC(NC(=O)CCC)C(=O)O.CCCC(=O)ON1C(=O)CCC1=O.CCCC(=O)ON1C(=O)CCC1=O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C16H26N2O6.2C14H26N2O4.C9H11NO5.2C8H11NO4.3C6H14N2O2.6CH4/c1-11(19)6-8-14(21)17-10-4-3-5-13(16(23)24)18-15(22)9-7-12(2)20;2*1-3-7-12(17)15-10-6-5-9-11(14(19)20)16-13(18)8-4-2;1-6(11)2-5-9(14)15-10-7(12)3-4-8(10)13;2*1-2-3-8(12)13-9-6(10)4-5-7(9)11;3*7-4-2-1-3-5(8)6(9)10;;;;;;/h13H,3-10H2,1-2H3,(H,17,21)(H,18,22)(H,23,24);2*11H,3-10H2,1-2H3,(H,15,17)(H,16,18)(H,19,20);2-5H2,1H3;2*2-5H2,1H3;3*5H,1-4,7-8H2,(H,9,10);6*1H4
InChIKeyUFPJAWOBUXUJNO-UHFFFAOYSA-N
XLogP6.61
TPSA796.77 Ų
H-Bond Donors18
H-Bond Acceptors33
Rotatable Bonds60
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002033.51
LogP ≤ 56.61
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane
CID 157161409
2,6-diacetamidohexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;methane;hydrate
CID 159583984
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
CID 170653243
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
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)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
CID 89119031
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 87756856
(2S)-2-acetamido-5-aminopentanoic acid;(2S)-2,5-diaminopentanoic acid
CID 159030403

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.CC(=O)CCC(=O)NCCCCC(NC(=O)CCC(C)=O)C(=O)O.CC(=O)CCC(=O)ON1C(=O)CCC1=O.CCCC(=O)NCCCCC(NC(=O)CCC)C(=O)O.CCCC(=O)NCCCCC(NC(=O)CCC)C(=O)O.CCCC(=O)ON1C(=O)CCC1=O.CCCC(=O)ON1C(=O)CCC1=O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 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?
The InChIKey is UFPJAWOBUXUJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6.2C14H26N2O4.C9H11NO5.2C8H11NO4.3C6H14N2O2.6CH4/c1-11(19)6-8-14(21)17-10-4-3-5-13(16(23)24)18-15(22)9-7-12(2)20;2*1-3-7-12(17)15-10-6-5-9-11(14(19)20)16-13(18)8-4-2;1-6(11)2-5-9(14)15-10-7(12)3-4-8(10)13;2*1-2-3-8(12)13-9-6(10)4-5-7(9)11;3*7-4-2-1-3-5(8)6(9)10;;;;;;/h13H,3-10H2,1-2H3,(H,17,21)(H,18,22)(H,23,24);2*11H,3-10H2,1-2H3,(H,15,17)(H,16,18)(H,19,20);2-5H2,1H3;2*2-5H2,1H3;3*5H,1-4,7-8H2,(H,9,10);6*1H4.
What are the key properties of 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?
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 has a molecular weight of 2033.51 g/mol, XLogP of 6.61, 60 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161078548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).