tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C27H37N3O5 — CID 18018274

IUPACtert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(NC(=O)C(c2cccc(C)c2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C27H37N3O5/c1-18-10-9-11-19(16-18)23(24(32)29-20-12-14-21(34-8)15-13-20)30(26(2,3)4)22(31)17-28-25(33)35-27(5,6)7/h9-16,23H,17H2,1-8H3,(H,28,33)(H,29,32)
InChIKeyFUCCLTXDELRHAK-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.84
Rot. Bonds7

About tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018274) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18018274
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(NC(=O)C(c2cccc(C)c2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C27H37N3O5/c1-18-10-9-11-19(16-18)23(24(32)29-20-12-14-21(34-8)15-13-20)30(26(2,3)4)22(31)17-28-25(33)35-27(5,6)7/h9-16,23H,17H2,1-8H3,(H,28,33)(H,29,32)
InChIKeyFUCCLTXDELRHAK-UHFFFAOYSA-N
XLogP4.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017134
tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023974
tert-butyl N-[2-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18018226
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-[2-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017254
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013714
tert-butyl N-[2-[cyclobutyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017734
tert-butyl N-[2-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015184
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015256
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047914
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015904
tert-butyl N-[1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018274) is tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is COc1ccc(NC(=O)C(c2cccc(C)c2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is FUCCLTXDELRHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-18-10-9-11-19(16-18)23(24(32)29-20-12-14-21(34-8)15-13-20)30(26(2,3)4)22(31)17-28-25(33)35-27(5,6)7/h9-16,23H,17H2,1-8H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).