tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C25H41N3O4 — CID 18038423

IUPACtert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)C)c1cc(C)ccc1C
InChIInChI=1S/C25H41N3O4/c1-11-28(23(30)20(15(2)3)27-24(31)32-25(8,9)10)21(22(29)26-16(4)5)19-14-17(6)12-13-18(19)7/h12-16,20-21H,11H2,1-10H3,(H,26,29)(H,27,31)
InChIKeySSDJSWWSAODGEW-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.27
Rot. Bonds8

About tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038423) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038423
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)C)c1cc(C)ccc1C
InChIInChI=1S/C25H41N3O4/c1-11-28(23(30)20(15(2)3)27-24(31)32-25(8,9)10)21(22(29)26-16(4)5)19-14-17(6)12-13-18(19)7/h12-16,20-21H,11H2,1-10H3,(H,26,29)(H,27,31)
InChIKeySSDJSWWSAODGEW-UHFFFAOYSA-N
XLogP4.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-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-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042413
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025598
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038367
tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038996
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011348
methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18041572
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040140
methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]acetate
CID 18039292
tert-butyl N-[1-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021248
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041275
tert-butyl N-[1-[2-hydroxyethyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039623
ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
CID 18039006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038423) is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(C)C)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SSDJSWWSAODGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-11-28(23(30)20(15(2)3)27-24(31)32-25(8,9)10)21(22(29)26-16(4)5)19-14-17(6)12-13-18(19)7/h12-16,20-21H,11H2,1-10H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).