tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C35H53N3O4S — CID 18032144

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18032144) has the molecular formula C35H53N3O4S and a molecular weight of 611.89 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18032144
• Molecular Formula: C35H53N3O4S
• Molecular Weight: 611.89 g/mol
• Exact Mass: 611.38
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1c(C)cccc1C
• InChI: InChI=1S/C35H53N3O4S/c1-8-9-10-11-12-16-23-38(33(40)29(22-24-43-7)37-34(41)42-35(4,5)6)31(30-26(2)18-17-19-27(30)3)32(39)36-25-28-20-14-13-15-21-28/h13-15,17-21,29,31H,8-12,16,22-25H2,1-7H3,(H,36,39)(H,37,41)
• InChIKey: FJFVOOPASRGMHJ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.89
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18032144) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FJFVOOPASRGMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N3O4S/c1-8-9-10-11-12-16-23-38(33(40)29(22-24-43-7)37-34(41)42-35(4,5)6)31(30-26(2)18-17-19-27(30)3)32(39)36-25-28-20-14-13-15-21-28/h13-15,17-21,29,31H,8-12,16,22-25H2,1-7H3,(H,36,39)(H,37,41).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 611.89 g/mol, XLogP of 7.50, 17 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-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18032144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).