tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H43N3O5 — CID 18039813

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039813) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039813
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1C
• InChI: InChI=1S/C30H43N3O5/c1-18(2)24(32-29(37)38-30(7,8)9)28(36)33(16-17-34)26(23-15-11-12-19(3)22(23)6)27(35)31-25-20(4)13-10-14-21(25)5/h10-15,18,24,26,34H,16-17H2,1-9H3,(H,31,35)(H,32,37)
• InChIKey: JUZPXMHVHMEOIF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039813) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1C.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JUZPXMHVHMEOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-18(2)24(32-29(37)38-30(7,8)9)28(36)33(16-17-34)26(23-15-11-12-19(3)22(23)6)27(35)31-25-20(4)13-10-14-21(25)5/h10-15,18,24,26,34H,16-17H2,1-9H3,(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 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-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).