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

C27H34ClN3O4 — CID 18010877

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C27H34ClN3O4/c1-16-10-12-19(13-11-16)23(24(32)30-22-17(2)8-7-9-21(22)28)31(20-14-15-20)25(33)18(3)29-26(34)35-27(4,5)6/h7-13,18,20,23H,14-15H2,1-6H3,(H,29,34)(H,30,32)
InChIKeyJOAAAJHLKIPTCF-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.54
Rot. Bonds7

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010877) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18010877
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C27H34ClN3O4/c1-16-10-12-19(13-11-16)23(24(32)30-22-17(2)8-7-9-21(22)28)31(20-14-15-20)25(33)18(3)29-26(34)35-27(4,5)6/h7-13,18,20,23H,14-15H2,1-6H3,(H,29,34)(H,30,32)
InChIKeyJOAAAJHLKIPTCF-UHFFFAOYSA-N
XLogP5.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.54
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-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012107
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-[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-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010983
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-oxopropan-2-yl]carbamate
CID 18010968
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039422
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-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033722
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (CID 18010877) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JOAAAJHLKIPTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-16-10-12-19(13-11-16)23(24(32)30-22-17(2)8-7-9-21(22)28)31(20-14-15-20)25(33)18(3)29-26(34)35-27(4,5)6/h7-13,18,20,23H,14-15H2,1-6H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 500.04 g/mol, XLogP of 5.54, 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-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).