N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate

C30H59N3O5 — CID 157215244

IUPACN-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate
SMILESCCC(CC(C)C(=O)NC(C)(C)C)C(=O)NC(C)C.CCCCOC(=O)C(C)CC(CC)C(=O)NC(C)C
InChIInChI=1S/C15H30N2O2.C15H29NO3/c1-8-12(14(19)16-10(2)3)9-11(4)13(18)17-15(5,6)7;1-6-8-9-19-15(18)12(5)10-13(7-2)14(17)16-11(3)4/h10-12H,8-9H2,1-7H3,(H,16,19)(H,17,18);11-13H,6-10H2,1-5H3,(H,16,17)
InChIKeyASILXWCALODBEC-UHFFFAOYSA-N
MW541.82 g/mol
LogP5.38
Rot. Bonds15

About N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate

N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate (PubChem CID 157215244) has the molecular formula C30H59N3O5 and a molecular weight of 541.82 g/mol. Its IUPAC name is N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate.

Molecular Properties

Compound NameN-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate
PubChem CID157215244
Molecular FormulaC30H59N3O5
Molecular Weight541.82 g/mol
Exact Mass541.45
IUPAC NameN-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate
SMILESCCC(CC(C)C(=O)NC(C)(C)C)C(=O)NC(C)C.CCCCOC(=O)C(C)CC(CC)C(=O)NC(C)C
InChIInChI=1S/C15H30N2O2.C15H29NO3/c1-8-12(14(19)16-10(2)3)9-11(4)13(18)17-15(5,6)7;1-6-8-9-19-15(18)12(5)10-13(7-2)14(17)16-11(3)4/h10-12H,8-9H2,1-7H3,(H,16,19)(H,17,18);11-13H,6-10H2,1-5H3,(H,16,17)
InChIKeyASILXWCALODBEC-UHFFFAOYSA-N
XLogP5.38
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate
CID 23528127
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
CID 154824820
1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate
CID 58586512
(4R)-2-ethyl-4-methyl-N,N'-bis(2-methylbutan-2-yl)pentanediamide
CID 90141607
butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate
CID 113406977
1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
CID 58185074
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
butyl (2S)-2-amino-4-(tert-butylamino)-4-oxobutanoate
CID 170683257

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate?
The IUPAC name of N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate (CID 157215244) is N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate.
What is the SMILES notation for N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate?
The canonical SMILES for N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate is CCC(CC(C)C(=O)NC(C)(C)C)C(=O)NC(C)C.CCCCOC(=O)C(C)CC(CC)C(=O)NC(C)C.
What is the InChIKey of N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate?
The InChIKey is ASILXWCALODBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2.C15H29NO3/c1-8-12(14(19)16-10(2)3)9-11(4)13(18)17-15(5,6)7;1-6-8-9-19-15(18)12(5)10-13(7-2)14(17)16-11(3)4/h10-12H,8-9H2,1-7H3,(H,16,19)(H,17,18);11-13H,6-10H2,1-5H3,(H,16,17).
What are the key properties of N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate?
N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate has a molecular weight of 541.82 g/mol, XLogP of 5.38, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-ethyl-2-methyl-N'-propan-2-ylpentanediamide;butyl 2-methyl-4-(propan-2-ylcarbamoyl)hexanoate is sourced from PubChem (CID 157215244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).