tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H38ClN3O4 — CID 18038132

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(Cl)c1NC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H38ClN3O4/c1-16(2)22(31-27(35)36-28(6,7)8)26(34)32(9)24(21-17(3)12-10-13-18(21)4)25(33)30-23-19(5)14-11-15-20(23)29/h10-16,22,24H,1-9H3,(H,30,33)(H,31,35)
InChIKeyUOMZGBPHHULRDO-UHFFFAOYSA-N
MW516.08 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038132) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038132
Molecular FormulaC28H38ClN3O4
Molecular Weight516.08 g/mol
Exact Mass515.26
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(Cl)c1NC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H38ClN3O4/c1-16(2)22(31-27(35)36-28(6,7)8)26(34)32(9)24(21-17(3)12-10-13-18(21)4)25(33)30-23-19(5)14-11-15-20(23)29/h10-16,22,24H,1-9H3,(H,30,33)(H,31,35)
InChIKeyUOMZGBPHHULRDO-UHFFFAOYSA-N
XLogP5.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.08
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038012
tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041552
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040413
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038177
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042257
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039692
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-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038125
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038387
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040547
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040037
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038132) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UOMZGBPHHULRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O4/c1-16(2)22(31-27(35)36-28(6,7)8)26(34)32(9)24(21-17(3)12-10-13-18(21)4)25(33)30-23-19(5)14-11-15-20(23)29/h10-16,22,24H,1-9H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 516.08 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).