tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C29H40ClN3O4S — CID 18026942

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cc(C)cc(C)c1
InChIInChI=1S/C29H40ClN3O4S/c1-9-33(27(35)23(13-14-38-8)31-28(36)37-29(5,6)7)25(21-16-18(2)15-19(3)17-21)26(34)32-24-20(4)11-10-12-22(24)30/h10-12,15-17,23,25H,9,13-14H2,1-8H3,(H,31,36)(H,32,34)
InChIKeyLXSHNIOBAQGSGP-UHFFFAOYSA-N
MW562.18 g/mol
LogP6.44
Rot. Bonds10

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18026942) has the molecular formula C29H40ClN3O4S and a molecular weight of 562.18 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18026942
Molecular FormulaC29H40ClN3O4S
Molecular Weight562.18 g/mol
Exact Mass561.24
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cc(C)cc(C)c1
InChIInChI=1S/C29H40ClN3O4S/c1-9-33(27(35)23(13-14-38-8)31-28(36)37-29(5,6)7)25(21-16-18(2)15-19(3)17-21)26(34)32-24-20(4)11-10-12-22(24)30/h10-12,15-17,23,25H,9,13-14H2,1-8H3,(H,31,36)(H,32,34)
InChIKeyLXSHNIOBAQGSGP-UHFFFAOYSA-N
XLogP6.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.18
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026537
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026552
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027122
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028533
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030363
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031712
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027497
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027062
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031247
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032162
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034352
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028922

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18026942) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LXSHNIOBAQGSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O4S/c1-9-33(27(35)23(13-14-38-8)31-28(36)37-29(5,6)7)25(21-16-18(2)15-19(3)17-21)26(34)32-24-20(4)11-10-12-22(24)30/h10-12,15-17,23,25H,9,13-14H2,1-8H3,(H,31,36)(H,32,34).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 562.18 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18026942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).