5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid

C23H42N4O6 — CID 122547910

IUPAC5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid
SMILESCCC(C)C(=O)NCNC(=O)C(C)CCC(CCC(CCC(CC)C(N)=O)C(N)=O)C(=O)O
InChIInChI=1S/C23H42N4O6/c1-5-14(3)21(30)26-13-27-22(31)15(4)7-8-18(23(32)33)12-11-17(20(25)29)10-9-16(6-2)19(24)28/h14-18H,5-13H2,1-4H3,(H2,24,28)(H2,25,29)(H,26,30)(H,27,31)(H,32,33)
InChIKeyNPKAUFYXLBBKKN-UHFFFAOYSA-N
MW470.61 g/mol
LogP1.51
Rot. Bonds18

About 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid

5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid (PubChem CID 122547910) has the molecular formula C23H42N4O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid.

Molecular Properties

Compound Name5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid
PubChem CID122547910
Molecular FormulaC23H42N4O6
Molecular Weight470.61 g/mol
Exact Mass470.31
IUPAC Name5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid
SMILESCCC(C)C(=O)NCNC(=O)C(C)CCC(CCC(CCC(CC)C(N)=O)C(N)=O)C(=O)O
InChIInChI=1S/C23H42N4O6/c1-5-14(3)21(30)26-13-27-22(31)15(4)7-8-18(23(32)33)12-11-17(20(25)29)10-9-16(6-2)19(24)28/h14-18H,5-13H2,1-4H3,(H2,24,28)(H2,25,29)(H,26,30)(H,27,31)(H,32,33)
InChIKeyNPKAUFYXLBBKKN-UHFFFAOYSA-N
XLogP1.51
TPSA181.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid with MolForge

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Related Compounds

4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide
CID 122547912
2-ethylbutanoic acid;2-ethyl-N-[(2-ethylbutanoylamino)methyl]butanamide
CID 157432754
4-carbamoyl-2-methylhexanoic acid
CID 20783257
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
(2S,4R)-4-carbamoyl-2-propylhexanoic acid
CID 59815875
2-ethylbutanoic acid;2-methylpentanoic acid
CID 140982788
(2S)-2-hydroxy-4-(2-methylbutanoylamino)butanoic acid
CID 107834276
5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid
CID 104685698
4-carbamoyl-6-carboxy-2-methyloctanoate
CID 176624097
2-hydroxyethyl 6-amino-2-ethyl-5-methyl-6-oxohexanoate
CID 22892686

Frequently Asked Questions

What is the IUPAC name of 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid?
The IUPAC name of 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid (CID 122547910) is 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid.
What is the SMILES notation for 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid?
The canonical SMILES for 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid is CCC(C)C(=O)NCNC(=O)C(C)CCC(CCC(CCC(CC)C(N)=O)C(N)=O)C(=O)O.
What is the InChIKey of 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid?
The InChIKey is NPKAUFYXLBBKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O6/c1-5-14(3)21(30)26-13-27-22(31)15(4)7-8-18(23(32)33)12-11-17(20(25)29)10-9-16(6-2)19(24)28/h14-18H,5-13H2,1-4H3,(H2,24,28)(H2,25,29)(H,26,30)(H,27,31)(H,32,33).
What are the key properties of 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid?
5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid has a molecular weight of 470.61 g/mol, XLogP of 1.51, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid is sourced from PubChem (CID 122547910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).