(2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide

C16H30N2O2 — CID 59163724

IUPAC(2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide
SMILESCCCCC[C@H](NC)C(=O)N[C@H](/C=C/C(C)=O)C(C)C
InChIInChI=1S/C16H30N2O2/c1-6-7-8-9-15(17-5)16(20)18-14(12(2)3)11-10-13(4)19/h10-12,14-15,17H,6-9H2,1-5H3,(H,18,20)/b11-10+/t14-,15+/m1/s1
InChIKeyPWMBYFKTYWDRLQ-UNNWNWIUSA-N
MW282.43 g/mol
LogP2.44
Rot. Bonds10

About (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide

(2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide (PubChem CID 59163724) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide
PubChem CID59163724
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name(2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide
SMILESCCCCC[C@H](NC)C(=O)N[C@H](/C=C/C(C)=O)C(C)C
InChIInChI=1S/C16H30N2O2/c1-6-7-8-9-15(17-5)16(20)18-14(12(2)3)11-10-13(4)19/h10-12,14-15,17H,6-9H2,1-5H3,(H,18,20)/b11-10+/t14-,15+/m1/s1
InChIKeyPWMBYFKTYWDRLQ-UNNWNWIUSA-N
XLogP2.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)nonan-2-one
CID 21024660
(2S)-4-methyl-2-(methylamino)-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxoheptan-2-yl]amino]pentan-2-yl]pentanamide
CID 156566910
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(E)-5-hydroxy-6-methyldec-3-en-2-one
CID 87292051
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
(3R)-3-methyloctan-2-one
CID 158725350
2-methylnonadecane;propan-2-one
CID 141405407
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
CID 170598010
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 170598016
2-acetamidotetracosanoic acid
CID 13224380

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide (CID 59163724) is (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide is CCCCC[C@H](NC)C(=O)N[C@H](/C=C/C(C)=O)C(C)C.
What is the InChIKey of (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide?
The InChIKey is PWMBYFKTYWDRLQ-UNNWNWIUSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-6-7-8-9-15(17-5)16(20)18-14(12(2)3)11-10-13(4)19/h10-12,14-15,17H,6-9H2,1-5H3,(H,18,20)/b11-10+/t14-,15+/m1/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide?
(2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide has a molecular weight of 282.43 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(E,3S)-2-methyl-6-oxohept-4-en-3-yl]heptanamide is sourced from PubChem (CID 59163724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).