tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C30H43N3O4 — CID 18012783

IUPACtert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C30H43N3O4/c1-18-15-16-19(2)23(17-18)25(26(34)32-24-20(3)13-12-14-21(24)4)33(29(6,7)8)27(35)22(5)31-28(36)37-30(9,10)11/h12-17,22,25H,1-11H3,(H,31,36)(H,32,34)
InChIKeyILMDXFNBPBZKEF-UHFFFAOYSA-N
MW509.69 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012783) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18012783
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nametert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C30H43N3O4/c1-18-15-16-19(2)23(17-18)25(26(34)32-24-20(3)13-12-14-21(24)4)33(29(6,7)8)27(35)22(5)31-28(36)37-30(9,10)11/h12-17,22,25H,1-11H3,(H,31,36)(H,32,34)
InChIKeyILMDXFNBPBZKEF-UHFFFAOYSA-N
XLogP6.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013638
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014778
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012798
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024753
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024093
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037293
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010215
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034443
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042363
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010983
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058173

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012783) is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ILMDXFNBPBZKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-18-15-16-19(2)23(17-18)25(26(34)32-24-20(3)13-12-14-21(24)4)33(29(6,7)8)27(35)22(5)31-28(36)37-30(9,10)11/h12-17,22,25H,1-11H3,(H,31,36)(H,32,34).
What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 509.69 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).