tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate

C29H38ClN3O4 — CID 18012107

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C29H38ClN3O4/c1-7-20-14-16-21(17-15-20)25(26(34)32-24-18(2)10-8-13-23(24)30)33(22-11-9-12-22)27(35)19(3)31-28(36)37-29(4,5)6/h8,10,13-17,19,22,25H,7,9,11-12H2,1-6H3,(H,31,36)(H,32,34)
InChIKeyDATPAVWMKLAPMB-UHFFFAOYSA-N
MW528.09 g/mol
LogP6.18
Rot. Bonds8

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012107) has the molecular formula C29H38ClN3O4 and a molecular weight of 528.09 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18012107
Molecular FormulaC29H38ClN3O4
Molecular Weight528.09 g/mol
Exact Mass527.26
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C29H38ClN3O4/c1-7-20-14-16-21(17-15-20)25(26(34)32-24-18(2)10-8-13-23(24)30)33(22-11-9-12-22)27(35)19(3)31-28(36)37-29(4,5)6/h8,10,13-17,19,22,25H,7,9,11-12H2,1-6H3,(H,31,36)(H,32,34)
InChIKeyDATPAVWMKLAPMB-UHFFFAOYSA-N
XLogP6.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.09
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012047
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010968
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010877
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012002
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023447
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-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056568
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010818
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010832
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052292
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009828
tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate (CID 18012107) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CCC2)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DATPAVWMKLAPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O4/c1-7-20-14-16-21(17-15-20)25(26(34)32-24-18(2)10-8-13-23(24)30)33(22-11-9-12-22)27(35)19(3)31-28(36)37-29(4,5)6/h8,10,13-17,19,22,25H,7,9,11-12H2,1-6H3,(H,31,36)(H,32,34).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 528.09 g/mol, XLogP of 6.18, 8 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-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).