tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate

C27H32N4O5 — CID 18049863

IUPACtert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C27H32N4O5/c1-7-31(25(34)20(16-21(28)32)29-26(35)36-27(4,5)6)23(19-14-9-8-10-15-19)24(33)30-22-17(2)12-11-13-18(22)3/h1,8-15,20,23H,16H2,2-6H3,(H2,28,32)(H,29,35)(H,30,33)
InChIKeyDNJMBOUCKCPYDF-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.17
Rot. Bonds8

About tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049863) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049863
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nametert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C27H32N4O5/c1-7-31(25(34)20(16-21(28)32)29-26(35)36-27(4,5)6)23(19-14-9-8-10-15-19)24(33)30-22-17(2)12-11-13-18(22)3/h1,8-15,20,23H,16H2,2-6H3,(H2,28,32)(H,29,35)(H,30,33)
InChIKeyDNJMBOUCKCPYDF-UHFFFAOYSA-N
XLogP3.17
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]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-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050103
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032763
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049998
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049854
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213115
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032823
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050433
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032853
tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049861
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050057
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053853
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049863) is tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate is C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is DNJMBOUCKCPYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-7-31(25(34)20(16-21(28)32)29-26(35)36-27(4,5)6)23(19-14-9-8-10-15-19)24(33)30-22-17(2)12-11-13-18(22)3/h1,8-15,20,23H,16H2,2-6H3,(H2,28,32)(H,29,35)(H,30,33).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 492.58 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).