tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H39N3O5 — CID 18039975

IUPACtert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1
InChIInChI=1S/C28H39N3O5/c1-8-17-31(26(34)23(18(2)3)30-27(35)36-28(5,6)7)24(20-13-15-21(32)16-14-20)25(33)29-22-12-10-9-11-19(22)4/h9-16,18,23-24,32H,8,17H2,1-7H3,(H,29,33)(H,30,35)
InChIKeyUTDKPSKQTPULPY-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.17
Rot. Bonds9

About tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039975) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039975
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1
InChIInChI=1S/C28H39N3O5/c1-8-17-31(26(34)23(18(2)3)30-27(35)36-28(5,6)7)24(20-13-15-21(32)16-14-20)25(33)29-22-12-10-9-11-19(22)4/h9-16,18,23-24,32H,8,17H2,1-7H3,(H,29,33)(H,30,35)
InChIKeyUTDKPSKQTPULPY-UHFFFAOYSA-N
XLogP5.17
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024300
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039977
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042150
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040140
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011445
tert-butyl N-[1-[heptyl-[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043290
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041973
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047100
tert-butyl N-[1-[butyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035700
tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048810
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039939
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039975) is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccccc1C)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UTDKPSKQTPULPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-8-17-31(26(34)23(18(2)3)30-27(35)36-28(5,6)7)24(20-13-15-21(32)16-14-20)25(33)29-22-12-10-9-11-19(22)4/h9-16,18,23-24,32H,8,17H2,1-7H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).