[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

C25H32N2O4 — CID 7991478

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESC[C@H](NC(=O)COC(=O)CNC(=O)/C=C/c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O4/c1-17(25-12-19-9-20(13-25)11-21(10-19)14-25)27-23(29)16-31-24(30)15-26-22(28)8-7-18-5-3-2-4-6-18/h2-8,17,19-21H,9-16H2,1H3,(H,26,28)(H,27,29)/b8-7+/t17-,19?,20?,21?,25?/m0/s1
InChIKeyFHZACADYRIYRQS-MGMMHNBZSA-N
MW424.54 g/mol
LogP3.08
Rot. Bonds8

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 7991478) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
PubChem CID7991478
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESC[C@H](NC(=O)COC(=O)CNC(=O)/C=C/c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O4/c1-17(25-12-19-9-20(13-25)11-21(10-19)14-25)27-23(29)16-31-24(30)15-26-22(28)8-7-18-5-3-2-4-6-18/h2-8,17,19-21H,9-16H2,1H3,(H,26,28)(H,27,29)/b8-7+/t17-,19?,20?,21?,25?/m0/s1
InChIKeyFHZACADYRIYRQS-MGMMHNBZSA-N
XLogP3.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 5168894
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(Z)-benzylideneamino]oxyacetamide
CID 7644075
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767174
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703887
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991851
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (CID 7991478) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is C[C@H](NC(=O)COC(=O)CNC(=O)/C=C/c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is FHZACADYRIYRQS-MGMMHNBZSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(25-12-19-9-20(13-25)11-21(10-19)14-25)27-23(29)16-31-24(30)15-26-22(28)8-7-18-5-3-2-4-6-18/h2-8,17,19-21H,9-16H2,1H3,(H,26,28)(H,27,29)/b8-7+/t17-,19?,20?,21?,25?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 424.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 7991478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).