tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H39N3O5 — CID 18038209

IUPACtert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C
InChIInChI=1S/C28H39N3O5/c1-9-31(26(33)23(18(2)3)30-27(34)36-28(5,6)7)24(22-13-11-10-12-19(22)4)25(32)29-20-14-16-21(35-8)17-15-20/h10-18,23-24H,9H2,1-8H3,(H,29,32)(H,30,34)
InChIKeyNAHUUBJOBXFYDG-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.08
Rot. Bonds9

About tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038209) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038209
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C
InChIInChI=1S/C28H39N3O5/c1-9-31(26(33)23(18(2)3)30-27(34)36-28(5,6)7)24(22-13-11-10-12-19(22)4)25(32)29-20-14-16-21(35-8)17-15-20/h10-18,23-24H,9H2,1-8H3,(H,29,32)(H,30,34)
InChIKeyNAHUUBJOBXFYDG-UHFFFAOYSA-N
XLogP5.08
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022534
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021319
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042409
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014839
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009934
tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012559
tert-butyl N-[1-[butyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041314
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-hydroxyethyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039604
tert-butyl N-[1-[butan-2-yl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041599
tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate
CID 18040201
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-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038209) is tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C.
What is the InChIKey of tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NAHUUBJOBXFYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-9-31(26(33)23(18(2)3)30-27(34)36-28(5,6)7)24(22-13-11-10-12-19(22)4)25(32)29-20-14-16-21(35-8)17-15-20/h10-18,23-24H,9H2,1-8H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).