tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate

C31H41N3O4 — CID 18019773

IUPACtert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(CCCCCC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C31H41N3O4/c1-8-10-11-14-20-34(26(35)21-32-30(37)38-31(5,6)7)28(25-19-13-12-18-24(25)9-2)29(36)33-27-22(3)16-15-17-23(27)4/h2,12-13,15-19,28H,8,10-11,14,20-21H2,1,3-7H3,(H,32,37)(H,33,36)
InChIKeyBPIFSRLNFNVBBG-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.90
Rot. Bonds11

About tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate (PubChem CID 18019773) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
PubChem CID18019773
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(CCCCCC)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C31H41N3O4/c1-8-10-11-14-20-34(26(35)21-32-30(37)38-31(5,6)7)28(25-19-13-12-18-24(25)9-2)29(36)33-27-22(3)16-15-17-23(27)4/h2,12-13,15-19,28H,8,10-11,14,20-21H2,1,3-7H3,(H,32,37)(H,33,36)
InChIKeyBPIFSRLNFNVBBG-UHFFFAOYSA-N
XLogP5.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020347
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014643
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-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020522
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043428
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042003
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015783
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014927
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035733
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020778
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674
tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18020397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate (CID 18019773) is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(CCCCCC)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
The InChIKey is BPIFSRLNFNVBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-8-10-11-14-20-34(26(35)21-32-30(37)38-31(5,6)7)28(25-19-13-12-18-24(25)9-2)29(36)33-27-22(3)16-15-17-23(27)4/h2,12-13,15-19,28H,8,10-11,14,20-21H2,1,3-7H3,(H,32,37)(H,33,36).
What are the key properties of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate has a molecular weight of 519.69 g/mol, XLogP of 5.90, 11 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-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).