tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate

C26H43N3O4 — CID 18019674

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
SMILESCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1C
InChIInChI=1S/C26H43N3O4/c1-9-10-11-14-17-29(21(30)18-27-24(32)33-26(6,7)8)22(23(31)28-25(3,4)5)20-16-13-12-15-19(20)2/h12-13,15-16,22H,9-11,14,17-18H2,1-8H3,(H,27,32)(H,28,31)
InChIKeySNNRKEPHJKLFLV-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.88
Rot. Bonds10

About tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate (PubChem CID 18019674) 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-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
PubChem CID18019674
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
SMILESCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1C
InChIInChI=1S/C26H43N3O4/c1-9-10-11-14-17-29(21(30)18-27-24(32)33-26(6,7)8)22(23(31)28-25(3,4)5)20-16-13-12-15-19(20)2/h12-13,15-16,22H,9-11,14,17-18H2,1-8H3,(H,27,32)(H,28,31)
InChIKeySNNRKEPHJKLFLV-UHFFFAOYSA-N
XLogP4.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.88
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-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020514
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-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020249
tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18020397
tert-butyl N-[2-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18019827
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019825
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019108
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019112
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020304
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019794
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060429

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate (CID 18019674) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate is CCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1C.
What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
The InChIKey is SNNRKEPHJKLFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-9-10-11-14-17-29(21(30)18-27-24(32)33-26(6,7)8)22(23(31)28-25(3,4)5)20-16-13-12-15-19(20)2/h12-13,15-16,22H,9-11,14,17-18H2,1-8H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.88, 10 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-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).