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

C27H29N3O4 — CID 18015783

IUPACtert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(C#C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H29N3O4/c1-8-20-15-10-11-16-21(20)24(25(32)29-23-18(3)13-12-14-19(23)4)30(9-2)22(31)17-28-26(33)34-27(5,6)7/h1-2,10-16,24H,17H2,3-7H3,(H,28,33)(H,29,32)
InChIKeyUYNJPODXVCYEQR-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.91
Rot. Bonds6

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

tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (PubChem CID 18015783) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
PubChem CID18015783
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(C#C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H29N3O4/c1-8-20-15-10-11-16-21(20)24(25(32)29-23-18(3)13-12-14-19(23)4)30(9-2)22(31)17-28-26(33)34-27(5,6)7/h1-2,10-16,24H,17H2,3-7H3,(H,28,33)(H,29,32)
InChIKeyUYNJPODXVCYEQR-UHFFFAOYSA-N
XLogP3.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015842
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019773
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038583
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015778
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18015696
tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019485
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015812
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021482
tert-butyl N-[2-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015899
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015904
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18015846
tert-butyl N-[2-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015895

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (CID 18015783) is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(C#C)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]-ethynylamino]-2-oxoethyl]carbamate?
The InChIKey is UYNJPODXVCYEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-8-20-15-10-11-16-21(20)24(25(32)29-23-18(3)13-12-14-19(23)4)30(9-2)22(31)17-28-26(33)34-27(5,6)7/h1-2,10-16,24H,17H2,3-7H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 3.91, 6 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]-ethynylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).