4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide

C20H38N4O4 — CID 122547912

IUPAC4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide
SMILESCCC(C)C(=O)NCNC(=O)C(C)CCC(CCC(CC)C(N)=O)C(=O)NC
InChIInChI=1S/C20H38N4O4/c1-6-13(3)18(26)23-12-24-19(27)14(4)8-9-16(20(28)22-5)11-10-15(7-2)17(21)25/h13-16H,6-12H2,1-5H3,(H2,21,25)(H,22,28)(H,23,26)(H,24,27)
InChIKeySVSYDWCFEVIOLB-UHFFFAOYSA-N
MW398.55 g/mol
LogP1.29
Rot. Bonds14

About 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide

4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide (PubChem CID 122547912) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide.

Molecular Properties

Compound Name4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide
PubChem CID122547912
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Name4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide
SMILESCCC(C)C(=O)NCNC(=O)C(C)CCC(CCC(CC)C(N)=O)C(=O)NC
InChIInChI=1S/C20H38N4O4/c1-6-13(3)18(26)23-12-24-19(27)14(4)8-9-16(20(28)22-5)11-10-15(7-2)17(21)25/h13-16H,6-12H2,1-5H3,(H2,21,25)(H,22,28)(H,23,26)(H,24,27)
InChIKeySVSYDWCFEVIOLB-UHFFFAOYSA-N
XLogP1.29
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,8-dicarbamoyl-2-[3-methyl-4-[(2-methylbutanoylamino)methylamino]-4-oxobutyl]decanoic acid
CID 122547910
2-hydroxyethyl 6-amino-2-ethyl-5-methyl-6-oxohexanoate
CID 22892686
2-ethyl-N-methylbutanediamide
CID 89267144
5-cyano-2-ethylhexanamide
CID 88878026
2-ethyl-N-methylpentanamide
CID 55287466
N,2,5-trimethylhexanamide
CID 78065622
2-(hydroxymethyl)-N-methylbutanamide
CID 58973980
2-ethylpentanamide;hydrochloride
CID 121334657
ethane;2-ethylpentanamide
CID 178117178
2-ethyl-N-methylpentanamide;molecular hydrogen
CID 142188922
4-carbamoyl-2-methylhexanoic acid
CID 20783257
(2S)-2-ethylpentanediamide
CID 146526357

Frequently Asked Questions

What is the IUPAC name of 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide?
The IUPAC name of 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide (CID 122547912) is 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide.
What is the SMILES notation for 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide?
The canonical SMILES for 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide is CCC(C)C(=O)NCNC(=O)C(C)CCC(CCC(CC)C(N)=O)C(=O)NC.
What is the InChIKey of 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide?
The InChIKey is SVSYDWCFEVIOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-6-13(3)18(26)23-12-24-19(27)14(4)8-9-16(20(28)22-5)11-10-15(7-2)17(21)25/h13-16H,6-12H2,1-5H3,(H2,21,25)(H,22,28)(H,23,26)(H,24,27).
What are the key properties of 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide?
4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide has a molecular weight of 398.55 g/mol, XLogP of 1.29, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,1-dimethyl-1-N-[(2-methylbutanoylamino)methyl]nonane-1,4,7-tricarboxamide is sourced from PubChem (CID 122547912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).