tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C33H49N3O4S — CID 18031274

About tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031274) has the molecular formula C33H49N3O4S and a molecular weight of 583.84 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18031274
• Molecular Formula: C33H49N3O4S
• Molecular Weight: 583.84 g/mol
• Exact Mass: 583.34
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C33H49N3O4S/c1-8-9-10-14-20-36(31(38)28(19-21-41-7)35-32(39)40-33(4,5)6)29(27-18-17-24(2)25(3)22-27)30(37)34-23-26-15-12-11-13-16-26/h11-13,15-18,22,28-29H,8-10,14,19-21,23H2,1-7H3,(H,34,37)(H,35,39)
• InChIKey: CFMXTHYPTCTYGK-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	6.72
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-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031274) is tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CFMXTHYPTCTYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4S/c1-8-9-10-14-20-36(31(38)28(19-21-41-7)35-32(39)40-33(4,5)6)29(27-18-17-24(2)25(3)22-27)30(37)34-23-26-15-12-11-13-16-26/h11-13,15-18,22,28-29H,8-10,14,19-21,23H2,1-7H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 583.84 g/mol, XLogP of 6.72, 15 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-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).