tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C35H52ClN3O4S — CID 18032162

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18032162) has the molecular formula C35H52ClN3O4S and a molecular weight of 646.34 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18032162
• Molecular Formula: C35H52ClN3O4S
• Molecular Weight: 646.34 g/mol
• Exact Mass: 645.34
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-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)Nc1c(C)cccc1Cl)c1cc(C)ccc1C
• InChI: InChI=1S/C35H52ClN3O4S/c1-9-10-11-12-13-14-21-39(33(41)29(20-22-44-8)37-34(42)43-35(5,6)7)31(27-23-24(2)18-19-25(27)3)32(40)38-30-26(4)16-15-17-28(30)36/h15-19,23,29,31H,9-14,20-22H2,1-8H3,(H,37,42)(H,38,40)
• InChIKey: XSLZJIKZFFZEEB-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.34
LogP ≤ 5	8.78
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-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18032162) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-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)Nc1c(C)cccc1Cl)c1cc(C)ccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XSLZJIKZFFZEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52ClN3O4S/c1-9-10-11-12-13-14-21-39(33(41)29(20-22-44-8)37-34(42)43-35(5,6)7)31(27-23-24(2)18-19-25(27)3)32(40)38-30-26(4)16-15-17-28(30)36/h15-19,23,29,31H,9-14,20-22H2,1-8H3,(H,37,42)(H,38,40).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 646.34 g/mol, XLogP of 8.78, 16 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-(2-chloro-6-methylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18032162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).