tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H43N3O4 — CID 18040403

IUPACtert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(C)c1C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C26H43N3O4/c1-15(2)21(28-25(32)33-26(9,10)11)24(31)29(17(5)6)22(23(30)27-16(3)4)20-18(7)13-12-14-19(20)8/h12-17,21-22H,1-11H3,(H,27,30)(H,28,32)
InChIKeyFUJBMBYHIXUZGD-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.66
Rot. Bonds8

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040403) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18040403
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(C)c1C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C26H43N3O4/c1-15(2)21(28-25(32)33-26(9,10)11)24(31)29(17(5)6)22(23(30)27-16(3)4)20-18(7)13-12-14-19(20)8/h12-17,21-22H,1-11H3,(H,27,30)(H,28,32)
InChIKeyFUJBMBYHIXUZGD-UHFFFAOYSA-N
XLogP4.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040413
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040173
tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024158
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040338
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011908
tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxobutan-2-yl]carbamate
CID 18042758
tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058928
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011909
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032423
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038125
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024729
methyl 2-[[2-(2,6-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18040987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040403) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C)c1C(C(=O)NC(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FUJBMBYHIXUZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-15(2)21(28-25(32)33-26(9,10)11)24(31)29(17(5)6)22(23(30)27-16(3)4)20-18(7)13-12-14-19(20)8/h12-17,21-22H,1-11H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).