tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate

C28H38ClN3O4 — CID 18019112

IUPACtert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1C
InChIInChI=1S/C28H38ClN3O4/c1-7-8-11-17-32(23(33)18-30-27(35)36-28(4,5)6)25(21-15-10-9-13-19(21)2)26(34)31-24-20(3)14-12-16-22(24)29/h9-10,12-16,25H,7-8,11,17-18H2,1-6H3,(H,30,35)(H,31,34)
InChIKeyHAJMDAXJGWISJQ-UHFFFAOYSA-N
MW516.08 g/mol
LogP6.18
Rot. Bonds10

About tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (PubChem CID 18019112) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
PubChem CID18019112
Molecular FormulaC28H38ClN3O4
Molecular Weight516.08 g/mol
Exact Mass515.26
IUPAC Nametert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1C
InChIInChI=1S/C28H38ClN3O4/c1-7-8-11-17-32(23(33)18-30-27(35)36-28(4,5)6)25(21-15-10-9-13-19(21)2)26(34)31-24-20(3)14-12-16-22(24)29/h9-10,12-16,25H,7-8,11,17-18H2,1-6H3,(H,30,35)(H,31,34)
InChIKeyHAJMDAXJGWISJQ-UHFFFAOYSA-N
XLogP6.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.08
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020522
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019773
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-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015632
tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020249
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-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013397
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019967
tert-butyl N-[2-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18019827
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019825
tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18020397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (CID 18019112) is tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate is CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1C.
What is the InChIKey of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The InChIKey is HAJMDAXJGWISJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O4/c1-7-8-11-17-32(23(33)18-30-27(35)36-28(4,5)6)25(21-15-10-9-13-19(21)2)26(34)31-24-20(3)14-12-16-22(24)29/h9-10,12-16,25H,7-8,11,17-18H2,1-6H3,(H,30,35)(H,31,34).
What are the key properties of tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate has a molecular weight of 516.08 g/mol, XLogP of 6.18, 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]-pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).