tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C26H31N3O5 — CID 18032763

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C26H31N3O5/c1-7-29(24(32)20(16-30)27-25(33)34-26(4,5)6)22(19-14-9-8-10-15-19)23(31)28-21-17(2)12-11-13-18(21)3/h1,8-15,20,22,30H,16H2,2-6H3,(H,27,33)(H,28,31)
InChIKeyAWURTAZJBIOFJV-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.29
Rot. Bonds7

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032763) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032763
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C26H31N3O5/c1-7-29(24(32)20(16-30)27-25(33)34-26(4,5)6)22(19-14-9-8-10-15-19)23(31)28-21-17(2)12-11-13-18(21)3/h1,8-15,20,22,30H,16H2,2-6H3,(H,27,33)(H,28,31)
InChIKeyAWURTAZJBIOFJV-UHFFFAOYSA-N
XLogP3.29
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.29
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'}

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Related Compounds

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-[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-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049863
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032898
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-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032925
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027062
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033618
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055560
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044403
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)-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-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032763) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is AWURTAZJBIOFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-7-29(24(32)20(16-30)27-25(33)34-26(4,5)6)22(19-14-9-8-10-15-19)23(31)28-21-17(2)12-11-13-18(21)3/h1,8-15,20,22,30H,16H2,2-6H3,(H,27,33)(H,28,31).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).