tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

C30H42ClN3O4 — CID 18019967

IUPACtert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C30H42ClN3O4/c1-19(2)16-17-22(5)34(25(35)18-32-29(37)38-30(6,7)8)27(23-14-10-9-12-20(23)3)28(36)33-26-21(4)13-11-15-24(26)31/h9-15,19,22,27H,16-18H2,1-8H3,(H,32,37)(H,33,36)
InChIKeySDUXEQUWXJYXNS-UHFFFAOYSA-N
MW544.14 g/mol
LogP6.81
Rot. Bonds10

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019967) has the molecular formula C30H42ClN3O4 and a molecular weight of 544.14 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID18019967
Molecular FormulaC30H42ClN3O4
Molecular Weight544.14 g/mol
Exact Mass543.29
IUPAC Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C30H42ClN3O4/c1-19(2)16-17-22(5)34(25(35)18-32-29(37)38-30(6,7)8)27(23-14-10-9-12-20(23)3)28(36)33-26-21(4)13-11-15-24(26)31/h9-15,19,22,27H,16-18H2,1-8H3,(H,32,37)(H,33,36)
InChIKeySDUXEQUWXJYXNS-UHFFFAOYSA-N
XLogP6.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.14
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020118
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020145
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020028
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031367
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019112
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017432
tert-butyl N-[2-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019022
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017417
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015392
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015632
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037247
tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019967) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is Cc1ccccc1C(C(=O)Nc1c(C)cccc1Cl)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is SDUXEQUWXJYXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN3O4/c1-19(2)16-17-22(5)34(25(35)18-32-29(37)38-30(6,7)8)27(23-14-10-9-12-20(23)3)28(36)33-26-21(4)13-11-15-24(26)31/h9-15,19,22,27H,16-18H2,1-8H3,(H,32,37)(H,33,36).
What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 544.14 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).