[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C26H32N2O5 — CID 16564557

IUPAC[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-4-5-7-12-23(30)27-21-15-13-19(14-16-21)22(29)17-33-26(32)24(18(2)3)28-25(31)20-10-8-6-9-11-20/h6,8-11,13-16,18,24H,4-5,7,12,17H2,1-3H3,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKeyWNXUSFCVDKFZCY-DEOSSOPVSA-N
MW452.55 g/mol
LogP4.39
Rot. Bonds12

About [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 16564557) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID16564557
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C26H32N2O5/c1-4-5-7-12-23(30)27-21-15-13-19(14-16-21)22(29)17-33-26(32)24(18(2)3)28-25(31)20-10-8-6-9-11-20/h6,8-11,13-16,18,24H,4-5,7,12,17H2,1-3H3,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKeyWNXUSFCVDKFZCY-DEOSSOPVSA-N
XLogP4.39
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571920
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566368
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 55927240
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42969266
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7790011
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-methylpropanoate
CID 7782413
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16624894

Frequently Asked Questions

What is the IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 16564557) is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CCCCCC(=O)Nc1ccc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is WNXUSFCVDKFZCY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-4-5-7-12-23(30)27-21-15-13-19(14-16-21)22(29)17-33-26(32)24(18(2)3)28-25(31)20-10-8-6-9-11-20/h6,8-11,13-16,18,24H,4-5,7,12,17H2,1-3H3,(H,27,30)(H,28,31)/t24-/m0/s1.
What are the key properties of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 452.55 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 16564557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).