tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H43N3O4S — CID 18029249

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C31H43N3O4S/c1-21-15-16-25(22(2)19-21)27(28(35)32-20-23-11-8-7-9-12-23)34(24-13-10-14-24)29(36)26(17-18-39-6)33-30(37)38-31(3,4)5/h7-9,11-12,15-16,19,24,26-27H,10,13-14,17-18,20H2,1-6H3,(H,32,35)(H,33,37)
InChIKeyWZAPUKOFQRAWSY-UHFFFAOYSA-N
MW553.77 g/mol
LogP5.69
Rot. Bonds11

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029249) has the molecular formula C31H43N3O4S and a molecular weight of 553.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18029249
Molecular FormulaC31H43N3O4S
Molecular Weight553.77 g/mol
Exact Mass553.30
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C31H43N3O4S/c1-21-15-16-25(22(2)19-21)27(28(35)32-20-23-11-8-7-9-12-23)34(24-13-10-14-24)29(36)26(17-18-39-6)33-30(37)38-31(3,4)5/h7-9,11-12,15-16,19,24,26-27H,10,13-14,17-18,20H2,1-6H3,(H,32,35)(H,33,37)
InChIKeyWZAPUKOFQRAWSY-UHFFFAOYSA-N
XLogP5.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-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-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029174
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030674
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028034
tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215235
tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029303
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215240
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031589
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029225
tert-butyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029105
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215286
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026804
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029249) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WZAPUKOFQRAWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4S/c1-21-15-16-25(22(2)19-21)27(28(35)32-20-23-11-8-7-9-12-23)34(24-13-10-14-24)29(36)26(17-18-39-6)33-30(37)38-31(3,4)5/h7-9,11-12,15-16,19,24,26-27H,10,13-14,17-18,20H2,1-6H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 553.77 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).