tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C29H41N3O5 — CID 18012798

IUPACtert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)ccc1O
InChIInChI=1S/C29H41N3O5/c1-17-12-11-13-18(2)23(17)31-25(34)24(21-14-15-22(33)19(3)16-21)32(28(5,6)7)26(35)20(4)30-27(36)37-29(8,9)10/h11-16,20,24,33H,1-10H3,(H,30,36)(H,31,34)
InChIKeyYWWXEABNRRTVEH-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.54
Rot. Bonds6

About tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012798) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18012798
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Nametert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)ccc1O
InChIInChI=1S/C29H41N3O5/c1-17-12-11-13-18(2)23(17)31-25(34)24(21-14-15-22(33)19(3)16-21)32(28(5,6)7)26(35)20(4)30-27(36)37-29(8,9)10/h11-16,20,24,33H,1-10H3,(H,30,36)(H,31,34)
InChIKeyYWWXEABNRRTVEH-UHFFFAOYSA-N
XLogP5.54
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012783
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009947
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024093
tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053268
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011940
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039303
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064053
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058218
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058173
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013803
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-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 18009653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012798) is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1cc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)ccc1O.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YWWXEABNRRTVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-17-12-11-13-18(2)23(17)31-25(34)24(21-14-15-22(33)19(3)16-21)32(28(5,6)7)26(35)20(4)30-27(36)37-29(8,9)10/h11-16,20,24,33H,1-10H3,(H,30,36)(H,31,34).
What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).