tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H44ClN3O4 — CID 18045812

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(C)c(C)c1
InChIInChI=1S/C31H44ClN3O4/c1-10-16-35(29(37)25(17-19(2)3)33-30(38)39-31(7,8)9)27(23-15-14-20(4)22(6)18-23)28(36)34-26-21(5)12-11-13-24(26)32/h11-15,18-19,25,27H,10,16-17H2,1-9H3,(H,33,38)(H,34,36)
InChIKeyPXNFXOXVBYWLQR-UHFFFAOYSA-N
MW558.16 g/mol
LogP7.12
Rot. Bonds10

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045812) has the molecular formula C31H44ClN3O4 and a molecular weight of 558.16 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18045812
Molecular FormulaC31H44ClN3O4
Molecular Weight558.16 g/mol
Exact Mass557.30
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(C)c(C)c1
InChIInChI=1S/C31H44ClN3O4/c1-10-16-35(29(37)25(17-19(2)3)33-30(38)39-31(7,8)9)27(23-15-14-20(4)22(6)18-23)28(36)34-26-21(5)12-11-13-24(26)32/h11-15,18-19,25,27H,10,16-17H2,1-9H3,(H,33,38)(H,34,36)
InChIKeyPXNFXOXVBYWLQR-UHFFFAOYSA-N
XLogP7.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.16
LogP ≤ 57.12
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-methylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045647
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049052
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047657
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047582
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011327
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057032
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-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211569
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048182
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039977
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044537
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049053

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045812) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PXNFXOXVBYWLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN3O4/c1-10-16-35(29(37)25(17-19(2)3)33-30(38)39-31(7,8)9)27(23-15-14-20(4)22(6)18-23)28(36)34-26-21(5)12-11-13-24(26)32/h11-15,18-19,25,27H,10,16-17H2,1-9H3,(H,33,38)(H,34,36).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 558.16 g/mol, XLogP of 7.12, 10 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-(3,4-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).