tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C28H39N3O6 — CID 18035913

About tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035913) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035913
• Molecular Formula: C28H39N3O6
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1O
• InChI: InChI=1S/C28H39N3O6/c1-8-19(4)31(26(35)21(16-32)29-27(36)37-28(5,6)7)24(20-14-9-10-15-22(20)33)25(34)30-23-17(2)12-11-13-18(23)3/h9-15,19,21,24,32-33H,8,16H2,1-7H3,(H,29,36)(H,30,34)
• InChIKey: WBTBEOIHDHWRTL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035913) is tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCC(C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1ccccc1O.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is WBTBEOIHDHWRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-8-19(4)31(26(35)21(16-32)29-27(36)37-28(5,6)7)24(20-14-9-10-15-22(20)33)25(34)30-23-17(2)12-11-13-18(23)3/h9-15,19,21,24,32-33H,8,16H2,1-7H3,(H,29,36)(H,30,34).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).