tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

C28H39N3O4 — CID 18019368

IUPACtert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C28H39N3O4/c1-9-28(7,8)31(22(32)18-29-26(34)35-27(4,5)6)24(21-16-11-10-12-17-21)25(33)30-23-19(2)14-13-15-20(23)3/h10-17,24H,9,18H2,1-8H3,(H,29,34)(H,30,33)
InChIKeyNTHHPRJKBWAVDE-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.53
Rot. Bonds8

About tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019368) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID18019368
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C28H39N3O4/c1-9-28(7,8)31(22(32)18-29-26(34)35-27(4,5)6)24(21-16-11-10-12-17-21)25(33)30-23-19(2)14-13-15-20(23)3/h10-17,24H,9,18H2,1-8H3,(H,29,34)(H,30,33)
InChIKeyNTHHPRJKBWAVDE-UHFFFAOYSA-N
XLogP5.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019427
ethyl 3-[[2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18019371
tert-butyl N-[2-[2-methylbutan-2-yl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18019366
tert-butyl N-[2-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019439
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019405
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017253
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
tert-butyl N-[2-[tert-butyl-[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018317
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-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020028
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036467
tert-butyl N-[2-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019368) is tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is CCC(C)(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is NTHHPRJKBWAVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-9-28(7,8)31(22(32)18-29-26(34)35-27(4,5)6)24(21-16-11-10-12-17-21)25(33)30-23-19(2)14-13-15-20(23)3/h10-17,24H,9,18H2,1-8H3,(H,29,34)(H,30,33).
What are the key properties of tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 5.53, 8 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)-2-oxo-1-phenylethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).