tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C29H41N3O5 — CID 18021168

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)cc1
InChIInChI=1S/C29H41N3O5/c1-9-18(3)24(31-28(36)37-29(6,7)8)27(35)32(10-2)25(21-14-16-22(33)17-15-21)26(34)30-23-19(4)12-11-13-20(23)5/h11-18,24-25,33H,9-10H2,1-8H3,(H,30,34)(H,31,36)
InChIKeyUMMXLDLRFNVNNT-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.48
Rot. Bonds9

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021168) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18021168
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)cc1
InChIInChI=1S/C29H41N3O5/c1-9-18(3)24(31-28(36)37-29(6,7)8)27(35)32(10-2)25(21-14-16-22(33)17-15-21)26(34)30-23-19(4)12-11-13-20(23)5/h11-18,24-25,33H,9-10H2,1-8H3,(H,30,34)(H,31,36)
InChIKeyUMMXLDLRFNVNNT-UHFFFAOYSA-N
XLogP5.48
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021078
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026013
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021077
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-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038283
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022653
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021933
tert-butyl N-[1-[ethyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021169
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022203
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-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066828
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021168) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC)C(C(=O)Nc1c(C)cccc1C)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is UMMXLDLRFNVNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-9-18(3)24(31-28(36)37-29(6,7)8)27(35)32(10-2)25(21-14-16-22(33)17-15-21)26(34)30-23-19(4)12-11-13-20(23)5/h11-18,24-25,33H,9-10H2,1-8H3,(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 5.48, 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-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).