(2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide

C20H32F3N3O3 — CID 87412856

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide
SMILESC=CCCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N[C@H](C(=O)NC)C1CCCCC1
InChIInChI=1S/C20H32F3N3O3/c1-3-4-5-6-10-13-15(25-19(29)20(21,22)23)17(27)26-16(18(28)24-2)14-11-8-7-9-12-14/h3,14-16H,1,4-13H2,2H3,(H,24,28)(H,25,29)(H,26,27)/t15-,16-/m0/s1
InChIKeyKTXXODXRSHSYDR-HOTGVXAUSA-N
MW419.49 g/mol
LogP2.98
Rot. Bonds11

About (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide

(2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide (PubChem CID 87412856) has the molecular formula C20H32F3N3O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide
PubChem CID87412856
Molecular FormulaC20H32F3N3O3
Molecular Weight419.49 g/mol
Exact Mass419.24
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide
SMILESC=CCCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N[C@H](C(=O)NC)C1CCCCC1
InChIInChI=1S/C20H32F3N3O3/c1-3-4-5-6-10-13-15(25-19(29)20(21,22)23)17(27)26-16(18(28)24-2)14-11-8-7-9-12-14/h3,14-16H,1,4-13H2,2H3,(H,24,28)(H,25,29)(H,26,27)/t15-,16-/m0/s1
InChIKeyKTXXODXRSHSYDR-HOTGVXAUSA-N
XLogP2.98
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide (CID 87412856) is (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide is C=CCCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N[C@H](C(=O)NC)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide?
The InChIKey is KTXXODXRSHSYDR-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H32F3N3O3/c1-3-4-5-6-10-13-15(25-19(29)20(21,22)23)17(27)26-16(18(28)24-2)14-11-8-7-9-12-14/h3,14-16H,1,4-13H2,2H3,(H,24,28)(H,25,29)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide?
(2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide has a molecular weight of 419.49 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enamide is sourced from PubChem (CID 87412856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).