(E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide

C13H23N3O2 — CID 126731938

IUPAC(E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide
SMILESC=C/C(=C\CC)[C@H](NC)C(=O)N[C@@H](C)C(=O)NC
InChIInChI=1S/C13H23N3O2/c1-6-8-10(7-2)11(14-4)13(18)16-9(3)12(17)15-5/h7-9,11,14H,2,6H2,1,3-5H3,(H,15,17)(H,16,18)/b10-8+/t9-,11-/m0/s1
InChIKeyIMRZNEJQCFECTQ-FBIFYRRTSA-N
MW253.35 g/mol
LogP0.35
Rot. Bonds7

About (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide

(E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide (PubChem CID 126731938) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide.

Molecular Properties

Compound Name(E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide
PubChem CID126731938
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide
SMILESC=C/C(=C\CC)[C@H](NC)C(=O)N[C@@H](C)C(=O)NC
InChIInChI=1S/C13H23N3O2/c1-6-8-10(7-2)11(14-4)13(18)16-9(3)12(17)15-5/h7-9,11,14H,2,6H2,1,3-5H3,(H,15,17)(H,16,18)/b10-8+/t9-,11-/m0/s1
InChIKeyIMRZNEJQCFECTQ-FBIFYRRTSA-N
XLogP0.35
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide?
The IUPAC name of (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide (CID 126731938) is (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide.
What is the SMILES notation for (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide?
The canonical SMILES for (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide is C=C/C(=C\CC)[C@H](NC)C(=O)N[C@@H](C)C(=O)NC.
What is the InChIKey of (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide?
The InChIKey is IMRZNEJQCFECTQ-FBIFYRRTSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-8-10(7-2)11(14-4)13(18)16-9(3)12(17)15-5/h7-9,11,14H,2,6H2,1,3-5H3,(H,15,17)(H,16,18)/b10-8+/t9-,11-/m0/s1.
What are the key properties of (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide?
(E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide has a molecular weight of 253.35 g/mol, XLogP of 0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-3-ethenyl-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hex-3-enamide is sourced from PubChem (CID 126731938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).