tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C24H35N3O4 — CID 18038454

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H35N3O4/c1-10-27(21(29)18(16(2)3)25-22(30)31-24(7,8)9)19(17-14-12-11-13-15-17)20(28)26-23(4,5)6/h1,11-16,18-19H,2-9H3,(H,25,30)(H,26,28)
InChIKeyDRTXOCJMEOPVAT-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038454) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038454
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H35N3O4/c1-10-27(21(29)18(16(2)3)25-22(30)31-24(7,8)9)19(17-14-12-11-13-15-17)20(28)26-23(4,5)6/h1,11-16,18-19H,2-9H3,(H,25,30)(H,26,28)
InChIKeyDRTXOCJMEOPVAT-UHFFFAOYSA-N
XLogP3.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.61
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'}

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038724
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021444
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-[butan-2-yl-[2-(tert-butylamino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041589
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040449
tert-butyl N-[1-[ethynyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038573
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038289
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044229
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038628
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038493
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042264
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038454) is tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DRTXOCJMEOPVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-10-27(21(29)18(16(2)3)25-22(30)31-24(7,8)9)19(17-14-12-11-13-15-17)20(28)26-23(4,5)6/h1,11-16,18-19H,2-9H3,(H,25,30)(H,26,28).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).