tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H49N3O4 — CID 18216901

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)(C)CC)cc1
InChIInChI=1S/C33H49N3O4/c1-11-23-18-20-25(21-19-23)27(28(37)35-31(3,4)5)36(33(9,10)12-2)29(38)26(22-24-16-14-13-15-17-24)34-30(39)40-32(6,7)8/h13-21,26-27H,11-12,22H2,1-10H3,(H,34,39)(H,35,37)
InChIKeyXUJPJIFZGYKEIZ-UHFFFAOYSA-N
MW551.77 g/mol
LogP6.36
Rot. Bonds10

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216901) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18216901
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)(C)CC)cc1
InChIInChI=1S/C33H49N3O4/c1-11-23-18-20-25(21-19-23)27(28(37)35-31(3,4)5)36(33(9,10)12-2)29(38)26(22-24-16-14-13-15-17-24)34-30(39)40-32(6,7)8/h13-21,26-27H,11-12,22H2,1-10H3,(H,34,39)(H,35,37)
InChIKeyXUJPJIFZGYKEIZ-UHFFFAOYSA-N
XLogP6.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216911
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210061
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217006
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216817
tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215767
methyl 2-[[2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18216824
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18215774
tert-butyl 2-[[2-(4-ethylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18025220
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211321
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18211122
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211291
ethyl 3-[[2-(4-hydroxyphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
CID 18216853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216901) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)(C)CC)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XUJPJIFZGYKEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-11-23-18-20-25(21-19-23)27(28(37)35-31(3,4)5)36(33(9,10)12-2)29(38)26(22-24-16-14-13-15-17-24)34-30(39)40-32(6,7)8/h13-21,26-27H,11-12,22H2,1-10H3,(H,34,39)(H,35,37).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 551.77 g/mol, XLogP of 6.36, 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-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).