tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

C27H44N4O5 — CID 18053589

IUPACtert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCC(C)(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1C
InChIInChI=1S/C27H44N4O5/c1-11-27(9,10)31(23(34)19(16-20(28)32)29-24(35)36-26(6,7)8)21(22(33)30-25(3,4)5)18-15-13-12-14-17(18)2/h12-15,19,21H,11,16H2,1-10H3,(H2,28,32)(H,29,35)(H,30,33)
InChIKeyINTLVPVKPIMHDA-UHFFFAOYSA-N
MW504.67 g/mol
LogP3.74
Rot. Bonds9

About tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053589) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18053589
Molecular FormulaC27H44N4O5
Molecular Weight504.67 g/mol
Exact Mass504.33
IUPAC Nametert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCC(C)(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1C
InChIInChI=1S/C27H44N4O5/c1-11-27(9,10)31(23(34)19(16-20(28)32)29-24(35)36-26(6,7)8)21(22(33)30-25(3,4)5)18-15-13-12-14-17(18)2/h12-15,19,21H,11,16H2,1-10H3,(H2,28,32)(H,29,35)(H,30,33)
InChIKeyINTLVPVKPIMHDA-UHFFFAOYSA-N
XLogP3.74
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053739
tert-butyl N-[4-amino-1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053591
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-[tert-butyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052455
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054729
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064998
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053655
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-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053744
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053694
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 18053586
tert-butyl N-[1-[2-methylbutan-2-yl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18053589) is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is INTLVPVKPIMHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-11-27(9,10)31(23(34)19(16-20(28)32)29-24(35)36-26(6,7)8)21(22(33)30-25(3,4)5)18-15-13-12-14-17(18)2/h12-15,19,21H,11,16H2,1-10H3,(H2,28,32)(H,29,35)(H,30,33).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 504.67 g/mol, XLogP of 3.74, 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-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).