tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate

C34H51N3O4 — CID 18015033

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(C)c(C)c1
InChIInChI=1S/C34H51N3O4/c1-10-11-12-13-14-15-21-37(32(39)27(6)35-33(40)41-34(7,8)9)30(28-20-19-23(2)26(5)22-28)31(38)36-29-24(3)17-16-18-25(29)4/h16-20,22,27,30H,10-15,21H2,1-9H3,(H,35,40)(H,36,38)
InChIKeyREQXGGVMLBFEMM-UHFFFAOYSA-N
MW565.80 g/mol
LogP7.70
Rot. Bonds13

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18015033) has the molecular formula C34H51N3O4 and a molecular weight of 565.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18015033
Molecular FormulaC34H51N3O4
Molecular Weight565.80 g/mol
Exact Mass565.39
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(C)c(C)c1
InChIInChI=1S/C34H51N3O4/c1-10-11-12-13-14-15-21-37(32(39)27(6)35-33(40)41-34(7,8)9)30(28-20-19-23(2)26(5)22-28)31(38)36-29-24(3)17-16-18-25(29)4/h16-20,22,27,30H,10-15,21H2,1-9H3,(H,35,40)(H,36,38)
InChIKeyREQXGGVMLBFEMM-UHFFFAOYSA-N
XLogP7.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043533
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014088
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012873
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066048
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-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014838
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-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014176
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011327
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014627
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060393
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041943

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate (CID 18015033) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is REQXGGVMLBFEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O4/c1-10-11-12-13-14-15-21-37(32(39)27(6)35-33(40)41-34(7,8)9)30(28-20-19-23(2)26(5)22-28)31(38)36-29-24(3)17-16-18-25(29)4/h16-20,22,27,30H,10-15,21H2,1-9H3,(H,35,40)(H,36,38).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 565.80 g/mol, XLogP of 7.70, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18015033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).