N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide

C15H28BrN3O3 — CID 90068818

IUPACN'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide
SMILESCCC(CC(C)C(=O)NCCCCCNC(=O)CBr)C(N)=O
InChIInChI=1S/C15H28BrN3O3/c1-3-12(14(17)21)9-11(2)15(22)19-8-6-4-5-7-18-13(20)10-16/h11-12H,3-10H2,1-2H3,(H2,17,21)(H,18,20)(H,19,22)
InChIKeyUSZJPRYGWCITHO-UHFFFAOYSA-N
MW378.31 g/mol
LogP1.32
Rot. Bonds12

About N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide

N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide (PubChem CID 90068818) has the molecular formula C15H28BrN3O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide.

Molecular Properties

Compound NameN'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide
PubChem CID90068818
Molecular FormulaC15H28BrN3O3
Molecular Weight378.31 g/mol
Exact Mass377.13
IUPAC NameN'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide
SMILESCCC(CC(C)C(=O)NCCCCCNC(=O)CBr)C(N)=O
InChIInChI=1S/C15H28BrN3O3/c1-3-12(14(17)21)9-11(2)15(22)19-8-6-4-5-7-18-13(20)10-16/h11-12H,3-10H2,1-2H3,(H2,17,21)(H,18,20)(H,19,22)
InChIKeyUSZJPRYGWCITHO-UHFFFAOYSA-N
XLogP1.32
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;N'-decyl-2-ethyl-4-methylpentanediamide;methane
CID 160939123
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxamide
CID 89449425
2-methyl-N-[5-[(2-propan-2-yloxyacetyl)amino]pentyl]butanamide
CID 166845915
6-[(2-bromoacetyl)amino]-2-methylhexanoic acid
CID 118167390
4-carbamoyl-2-methylhexanoic acid
CID 20783257
(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide
CID 118136977
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
CID 145289155
N-[5-[(2-azidoacetyl)amino]pentyl]-2-methylbutanamide
CID 153280143
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide
CID 158394576
N-(6-chlorohexyl)-2-methylbutanamide
CID 107846649
N-(5-chloropentyl)-2-methylbutanamide
CID 107321428

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide?
The IUPAC name of N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide (CID 90068818) is N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide.
What is the SMILES notation for N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide?
The canonical SMILES for N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide is CCC(CC(C)C(=O)NCCCCCNC(=O)CBr)C(N)=O.
What is the InChIKey of N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide?
The InChIKey is USZJPRYGWCITHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrN3O3/c1-3-12(14(17)21)9-11(2)15(22)19-8-6-4-5-7-18-13(20)10-16/h11-12H,3-10H2,1-2H3,(H2,17,21)(H,18,20)(H,19,22).
What are the key properties of N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide?
N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide has a molecular weight of 378.31 g/mol, XLogP of 1.32, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide is sourced from PubChem (CID 90068818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).