2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide

C22H41N3O3 — CID 88892477

IUPAC2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide
SMILESCCC(N)(CC)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(C)=O)C(C)C)C(C)(C)C
InChIInChI=1S/C22H41N3O3/c1-11-22(23,12-2)20(28)24-18(21(7,8)9)19(27)25(10)17(14(3)4)13-15(5)16(6)26/h13-14,17-18H,11-12,23H2,1-10H3,(H,24,28)/b15-13+
InChIKeyLTEGXUFOJRVRGM-FYWRMAATSA-N
MW395.59 g/mol
LogP3.05
Rot. Bonds9

About 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide

2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide (PubChem CID 88892477) has the molecular formula C22H41N3O3 and a molecular weight of 395.59 g/mol. Its IUPAC name is 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound Name2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide
PubChem CID88892477
Molecular FormulaC22H41N3O3
Molecular Weight395.59 g/mol
Exact Mass395.31
IUPAC Name2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide
SMILESCCC(N)(CC)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(C)=O)C(C)C)C(C)(C)C
InChIInChI=1S/C22H41N3O3/c1-11-22(23,12-2)20(28)24-18(21(7,8)9)19(27)25(10)17(14(3)4)13-15(5)16(6)26/h13-14,17-18H,11-12,23H2,1-10H3,(H,24,28)/b15-13+
InChIKeyLTEGXUFOJRVRGM-FYWRMAATSA-N
XLogP3.05
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide with MolForge

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Related Compounds

(E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 21031770
N-(3,3-dimethylbutyl)-2,6,10,14-tetramethyl-18-oxononadeca-2,6,10,14-tetraenamide
CID 57042835
tert-butyl N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58649859
(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58649961
(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58649984
(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650183
(E,4S)-4-[[(2S)-2-[(2-amino-2-ethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650543
1-butan-2-yl-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide
CID 58667845
N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58667846
2-amino-N-[3-[[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pentan-3-yl]-2-ethylbutanamide
CID 58669376
tert-butyl N-[(2S)-1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58669389
(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58822400

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide?
The IUPAC name of 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide (CID 88892477) is 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide.
What is the SMILES notation for 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide?
The canonical SMILES for 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide is CCC(N)(CC)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(C)=O)C(C)C)C(C)(C)C.
What is the InChIKey of 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide?
The InChIKey is LTEGXUFOJRVRGM-FYWRMAATSA-N. The full InChI is InChI=1S/C22H41N3O3/c1-11-22(23,12-2)20(28)24-18(21(7,8)9)19(27)25(10)17(14(3)4)13-15(5)16(6)26/h13-14,17-18H,11-12,23H2,1-10H3,(H,24,28)/b15-13+.
What are the key properties of 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide?
2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide has a molecular weight of 395.59 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 88892477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).