tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate

C29H40N4O5 — CID 18061215

IUPACtert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1c(C)cccc1C
InChIInChI=1S/C29H40N4O5/c1-8-33(27(36)22(16-17-23(30)34)32-28(37)38-29(5,6)7)25(24-19(3)13-11-14-20(24)4)26(35)31-21-15-10-9-12-18(21)2/h9-15,22,25H,8,16-17H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyWAFLINZNFURXGP-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.30
Rot. Bonds10

About tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061215) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18061215
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Nametert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1c(C)cccc1C
InChIInChI=1S/C29H40N4O5/c1-8-33(27(36)22(16-17-23(30)34)32-28(37)38-29(5,6)7)25(24-19(3)13-11-14-20(24)4)26(35)31-21-15-10-9-12-18(21)2/h9-15,22,25H,8,16-17H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyWAFLINZNFURXGP-UHFFFAOYSA-N
XLogP4.30
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062928
tert-butyl N-[5-amino-1-[butyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064320
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062634
tert-butyl N-[5-amino-1-[butan-2-yl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064455
tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060855
tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050385
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-[tert-butyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063885
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063870
tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064921
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064575

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061215) is tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate is CCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is WAFLINZNFURXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-8-33(27(36)22(16-17-23(30)34)32-28(37)38-29(5,6)7)25(24-19(3)13-11-14-20(24)4)26(35)31-21-15-10-9-12-18(21)2/h9-15,22,25H,8,16-17H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).