tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

C27H36N4O6 — CID 18060724

IUPACtert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36N4O6/c1-17-9-7-8-10-20(17)23(24(33)29-18-11-13-19(36-6)14-12-18)31(5)25(34)21(15-16-22(28)32)30-26(35)37-27(2,3)4/h7-14,21,23H,15-16H2,1-6H3,(H2,28,32)(H,29,33)(H,30,35)
InChIKeyWJEVKADTBLGPDM-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.30
Rot. Bonds10

About tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18060724) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18060724
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Nametert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H36N4O6/c1-17-9-7-8-10-20(17)23(24(33)29-18-11-13-19(36-6)14-12-18)31(5)25(34)21(15-16-22(28)32)30-26(35)37-27(2,3)4/h7-14,21,23H,15-16H2,1-6H3,(H2,28,32)(H,29,33)(H,30,35)
InChIKeyWJEVKADTBLGPDM-UHFFFAOYSA-N
XLogP3.30
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060694
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026524
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18060727
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060739
tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063154
tert-butyl N-[5-amino-1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18060716
tert-butyl N-[5-amino-1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061474
tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060705
tert-butyl N-[5-amino-1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062329
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063034
tert-butyl N-[5-amino-1-[butyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064129
tert-butyl N-[5-amino-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18060724) is tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccccc2C)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is WJEVKADTBLGPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-17-9-7-8-10-20(17)23(24(33)29-18-11-13-19(36-6)14-12-18)31(5)25(34)21(15-16-22(28)32)30-26(35)37-27(2,3)4/h7-14,21,23H,15-16H2,1-6H3,(H2,28,32)(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 512.61 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18060724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).