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

C28H39N3O5 — CID 18012559

IUPACtert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C28H39N3O5/c1-18-12-10-11-13-22(18)23(24(32)30-20-14-16-21(35-9)17-15-20)31(27(3,4)5)25(33)19(2)29-26(34)36-28(6,7)8/h10-17,19,23H,1-9H3,(H,29,34)(H,30,32)
InChIKeyPEESNIGILQSGFN-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.22
Rot. Bonds7

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

tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012559) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18012559
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C28H39N3O5/c1-18-12-10-11-13-22(18)23(24(32)30-20-14-16-21(35-9)17-15-20)31(27(3,4)5)25(33)19(2)29-26(34)36-28(6,7)8/h10-17,19,23H,1-9H3,(H,29,34)(H,30,32)
InChIKeyPEESNIGILQSGFN-UHFFFAOYSA-N
XLogP5.22
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014839
tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012541
tert-butyl N-[1-[ethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038209
tert-butyl N-[1-[ethynyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010084
tert-butyl N-[1-[tert-butyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046969
tert-butyl N-[1-[tert-butyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035356
tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022534
tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210131
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011404
tert-butyl N-[1-[tert-butyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012526
tert-butyl N-[1-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012139
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012559) is tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PEESNIGILQSGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-18-12-10-11-13-22(18)23(24(32)30-20-14-16-21(35-9)17-15-20)31(27(3,4)5)25(33)19(2)29-26(34)36-28(6,7)8/h10-17,19,23H,1-9H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).