tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

C26H43N3O4 — CID 18019614

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C
InChIInChI=1S/C26H43N3O4/c1-12-26(10,11)29(20(30)16-27-23(32)33-25(7,8)9)21(22(31)28-24(4,5)6)19-15-17(2)13-14-18(19)3/h13-15,21H,12,16H2,1-11H3,(H,27,32)(H,28,31)
InChIKeyCECWJHDRFDWBSX-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.80
Rot. Bonds7

About tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019614) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID18019614
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C
InChIInChI=1S/C26H43N3O4/c1-12-26(10,11)29(20(30)16-27-23(32)33-25(7,8)9)21(22(31)28-24(4,5)6)19-15-17(2)13-14-18(19)3/h13-15,21H,12,16H2,1-11H3,(H,27,32)(H,28,31)
InChIKeyCECWJHDRFDWBSX-UHFFFAOYSA-N
XLogP4.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019615
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019899
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020469
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217006
tert-butyl N-[1-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025315
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012774
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019405
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036654
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042413
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylbutan-2-yl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
CID 18065226
tert-butyl N-[2-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18019043
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019614) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is CCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is CECWJHDRFDWBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-12-26(10,11)29(20(30)16-27-23(32)33-25(7,8)9)21(22(31)28-24(4,5)6)19-15-17(2)13-14-18(19)3/h13-15,21H,12,16H2,1-11H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).