tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C34H51N3O4S — CID 18031383

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031383) has the molecular formula C34H51N3O4S and a molecular weight of 597.87 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18031383
• Molecular Formula: C34H51N3O4S
• Molecular Weight: 597.87 g/mol
• Exact Mass: 597.36
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1
• InChI: InChI=1S/C34H51N3O4S/c1-22(2)17-18-26(6)37(32(39)28(19-20-42-10)35-33(40)41-34(7,8)9)30(27-16-11-13-23(3)21-27)31(38)36-29-24(4)14-12-15-25(29)5/h11-16,21-22,26,28,30H,17-20H2,1-10H3,(H,35,40)(H,36,38)
• InChIKey: PHFMYDMUNWHNDK-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.87
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031383) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PHFMYDMUNWHNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O4S/c1-22(2)17-18-26(6)37(32(39)28(19-20-42-10)35-33(40)41-34(7,8)9)30(27-16-11-13-23(3)21-27)31(38)36-29-24(4)14-12-15-25(29)5/h11-16,21-22,26,28,30H,17-20H2,1-10H3,(H,35,40)(H,36,38).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 597.87 g/mol, XLogP of 7.59, 13 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-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).