[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C24H36N2O4 — CID 7564710

IUPAC[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C24H36N2O4/c1-17(2)21(23(29)30-16-20(27)26-14-8-6-7-9-15-26)25-22(28)18-10-12-19(13-11-18)24(3,4)5/h10-13,17,21H,6-9,14-16H2,1-5H3,(H,25,28)/t21-/m0/s1
InChIKeyGIYWPBILIXODDK-NRFANRHFSA-N
MW416.56 g/mol
LogP3.68
Rot. Bonds6

About [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 7564710) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID7564710
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C24H36N2O4/c1-17(2)21(23(29)30-16-20(27)26-14-8-6-7-9-15-26)25-22(28)18-10-12-19(13-11-18)24(3,4)5/h10-13,17,21H,6-9,14-16H2,1-5H3,(H,25,28)/t21-/m0/s1
InChIKeyGIYWPBILIXODDK-NRFANRHFSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7442541
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880017
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 78765173
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 30798104
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926928
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 8632735
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4845875

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 7564710) is [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is GIYWPBILIXODDK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-17(2)21(23(29)30-16-20(27)26-14-8-6-7-9-15-26)25-22(28)18-10-12-19(13-11-18)24(3,4)5/h10-13,17,21H,6-9,14-16H2,1-5H3,(H,25,28)/t21-/m0/s1.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 416.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7564710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).