tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate

C28H37N3O5 — CID 18018199

IUPACtert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(NC(=O)C(c2cc(C)ccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)cc1
InChIInChI=1S/C28H37N3O5/c1-17-8-9-18(2)22(14-17)25(26(33)30-20-10-12-21(35-7)13-11-20)31(23-15-19(23)3)24(32)16-29-27(34)36-28(4,5)6/h8-14,19,23,25H,15-16H2,1-7H3,(H,29,34)(H,30,33)
InChIKeyJCUDQRASVBQAMZ-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.75
Rot. Bonds8

About tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (PubChem CID 18018199) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
PubChem CID18018199
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Nametert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(NC(=O)C(c2cc(C)ccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)cc1
InChIInChI=1S/C28H37N3O5/c1-17-8-9-18(2)22(14-17)25(26(33)30-20-10-12-21(35-7)13-11-20)31(23-15-19(23)3)24(32)16-29-27(34)36-28(4,5)6/h8-14,19,23,25H,15-16H2,1-7H3,(H,29,34)(H,30,33)
InChIKeyJCUDQRASVBQAMZ-UHFFFAOYSA-N
XLogP4.75
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017914
tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018094
tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020479
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018106
tert-butyl N-[2-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016729
tert-butyl N-[2-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017284
tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057814
tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018964
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009934
tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018274
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017254
tert-butyl N-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18016519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate (CID 18018199) is tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is COc1ccc(NC(=O)C(c2cc(C)ccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2C)cc1.
What is the InChIKey of tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
The InChIKey is JCUDQRASVBQAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-17-8-9-18(2)22(14-17)25(26(33)30-20-10-12-21(35-7)13-11-20)31(23-15-19(23)3)24(32)16-29-27(34)36-28(4,5)6/h8-14,19,23,25H,15-16H2,1-7H3,(H,29,34)(H,30,33).
What are the key properties of tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).