tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C30H41N3O4S — CID 18027663

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027663) has the molecular formula C30H41N3O4S and a molecular weight of 539.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027663
• Molecular Formula: C30H41N3O4S
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.28
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1C
• InChI: InChI=1S/C30H41N3O4S/c1-9-18-33(28(35)24(17-19-38-8)31-29(36)37-30(5,6)7)26(23-16-11-10-13-20(23)2)27(34)32-25-21(3)14-12-15-22(25)4/h9-16,24,26H,1,17-19H2,2-8H3,(H,31,36)(H,32,34)
• InChIKey: YPTLJANAMCYPIR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027663) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1C.

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

The InChIKey is YPTLJANAMCYPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4S/c1-9-18-33(28(35)24(17-19-38-8)31-29(36)37-30(5,6)7)26(23-16-11-10-13-20(23)2)27(34)32-25-21(3)14-12-15-22(25)4/h9-16,24,26H,1,17-19H2,2-8H3,(H,31,36)(H,32,34).

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 539.74 g/mol, XLogP of 5.95, 11 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-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).