tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C28H38ClN3O5S — CID 18028862

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(O)cc1
InChIInChI=1S/C28H38ClN3O5S/c1-17(2)32(26(35)22(15-16-38-7)30-27(36)37-28(4,5)6)24(19-11-13-20(33)14-12-19)25(34)31-23-18(3)9-8-10-21(23)29/h8-14,17,22,24,33H,15-16H2,1-7H3,(H,30,36)(H,31,34)
InChIKeyGJCKXQXTAMTDLY-UHFFFAOYSA-N
MW564.15 g/mol
LogP5.92
Rot. Bonds10

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028862) has the molecular formula C28H38ClN3O5S and a molecular weight of 564.15 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18028862
Molecular FormulaC28H38ClN3O5S
Molecular Weight564.15 g/mol
Exact Mass563.22
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(O)cc1
InChIInChI=1S/C28H38ClN3O5S/c1-17(2)32(26(35)22(15-16-38-7)30-27(36)37-28(4,5)6)24(19-11-13-20(33)14-12-19)25(34)31-23-18(3)9-8-10-21(23)29/h8-14,17,22,24,33H,15-16H2,1-7H3,(H,30,36)(H,31,34)
InChIKeyGJCKXQXTAMTDLY-UHFFFAOYSA-N
XLogP5.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.15
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028877
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027152
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-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-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028953
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026672
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)-2-oxo-1-phenylethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027062
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068897
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028862) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GJCKXQXTAMTDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O5S/c1-17(2)32(26(35)22(15-16-38-7)30-27(36)37-28(4,5)6)24(19-11-13-20(33)14-12-19)25(34)31-23-18(3)9-8-10-21(23)29/h8-14,17,22,24,33H,15-16H2,1-7H3,(H,30,36)(H,31,34).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 564.15 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).