tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate

C28H38N4O5 — CID 18049830

IUPACtert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C
InChIInChI=1S/C28H38N4O5/c1-8-32(26(35)22(16-23(29)33)31-27(36)37-28(5,6)7)24(20-15-17(2)13-14-18(20)3)25(34)30-21-12-10-9-11-19(21)4/h9-15,22,24H,8,16H2,1-7H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyNUHANLLKADUWBI-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.91
Rot. Bonds9

About tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049830) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049830
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C
InChIInChI=1S/C28H38N4O5/c1-8-32(26(35)22(16-23(29)33)31-27(36)37-28(5,6)7)24(20-15-17(2)13-14-18(20)3)25(34)30-21-12-10-9-11-19(21)4/h9-15,22,24H,8,16H2,1-7H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyNUHANLLKADUWBI-UHFFFAOYSA-N
XLogP3.91
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-1-[butyl-[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052905
tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051315
tert-butyl N-[5-amino-1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061005
tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064935
tert-butyl N-[4-amino-1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049650
tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054045
tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053760
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051258
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045840
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053730
tert-butyl N-[4-amino-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051345
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049830) is tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate is CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is NUHANLLKADUWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-8-32(26(35)22(16-23(29)33)31-27(36)37-28(5,6)7)24(20-15-17(2)13-14-18(20)3)25(34)30-21-12-10-9-11-19(21)4/h9-15,22,24H,8,16H2,1-7H3,(H2,29,33)(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 510.64 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).