tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H41N3O5 — CID 18039213

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039213) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039213
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1O
• InChI: InChI=1S/C30H41N3O5/c1-10-17-33(28(36)23(18(2)3)32-29(37)38-30(7,8)9)25(22-16-12-15-21(6)26(22)34)27(35)31-24-19(4)13-11-14-20(24)5/h10-16,18,23,25,34H,1,17H2,2-9H3,(H,31,35)(H,32,37)
• InChIKey: AJALKLSIIYYTKS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039213) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)Nc1c(C)cccc1C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AJALKLSIIYYTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-10-17-33(28(36)23(18(2)3)32-29(37)38-30(7,8)9)25(22-16-12-15-21(6)26(22)34)27(35)31-24-19(4)13-11-14-20(24)5/h10-16,18,23,25,34H,1,17H2,2-9H3,(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 523.67 g/mol, XLogP of 5.56, 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-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).