tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H49N3O4 — CID 18047259

IUPACtert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C
InChIInChI=1S/C29H49N3O4/c1-12-13-16-32(26(34)23(17-19(2)3)30-27(35)36-29(9,10)11)24(25(33)31-28(6,7)8)22-18-20(4)14-15-21(22)5/h14-15,18-19,23-24H,12-13,16-17H2,1-11H3,(H,30,35)(H,31,33)
InChIKeyDAFJNUFIMBVNGV-UHFFFAOYSA-N
MW503.73 g/mol
LogP5.83
Rot. Bonds10

About tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047259) has the molecular formula C29H49N3O4 and a molecular weight of 503.73 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18047259
Molecular FormulaC29H49N3O4
Molecular Weight503.73 g/mol
Exact Mass503.37
IUPAC Nametert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C
InChIInChI=1S/C29H49N3O4/c1-12-13-16-32(26(34)23(17-19(2)3)30-27(35)36-29(9,10)11)24(25(33)31-28(6,7)8)22-18-20(4)14-15-21(22)5/h14-15,18-19,23-24H,12-13,16-17H2,1-11H3,(H,30,35)(H,31,33)
InChIKeyDAFJNUFIMBVNGV-UHFFFAOYSA-N
XLogP5.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048972
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036429
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024459
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013629
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048401
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-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031869
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066354
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049224
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048912
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048324
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049261

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047259) is tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is DAFJNUFIMBVNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4/c1-12-13-16-32(26(34)23(17-19(2)3)30-27(35)36-29(9,10)11)24(25(33)31-28(6,7)8)22-18-20(4)14-15-21(22)5/h14-15,18-19,23-24H,12-13,16-17H2,1-11H3,(H,30,35)(H,31,33).
What are the key properties of tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 503.73 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).