tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C28H39N3O4S — CID 18028484

IUPACtert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-6-18-31(26(33)23(17-19-36-5)30-27(34)35-28(2,3)4)24(22-15-11-8-12-16-22)25(32)29-20-21-13-9-7-10-14-21/h7-16,23-24H,6,17-20H2,1-5H3,(H,29,32)(H,30,34)
InChIKeyMYIKSPXGQMTWOG-UHFFFAOYSA-N
MW513.70 g/mol
LogP4.93
Rot. Bonds12

About tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028484) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18028484
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-6-18-31(26(33)23(17-19-36-5)30-27(34)35-28(2,3)4)24(22-15-11-8-12-16-22)25(32)29-20-21-13-9-7-10-14-21/h7-16,23-24H,6,17-20H2,1-5H3,(H,29,32)(H,30,34)
InChIKeyMYIKSPXGQMTWOG-UHFFFAOYSA-N
XLogP4.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030539
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031109
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031949
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030554
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031274
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate
CID 18030477
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032144
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-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030029
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034244
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030659
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028484) is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MYIKSPXGQMTWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-6-18-31(26(33)23(17-19-36-5)30-27(34)35-28(2,3)4)24(22-15-11-8-12-16-22)25(32)29-20-21-13-9-7-10-14-21/h7-16,23-24H,6,17-20H2,1-5H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 513.70 g/mol, XLogP of 4.93, 12 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)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).