tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H37N3O5 — CID 18212500

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18212500) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18212500
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1cccc(C)c1NC(=O)C(c1ccccc1O)N(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H37N3O5/c1-20-13-12-14-21(2)26(20)33-28(36)27(23-17-10-11-18-25(23)35)34(6)29(37)24(19-22-15-8-7-9-16-22)32-30(38)39-31(3,4)5/h7-18,24,27,35H,19H2,1-6H3,(H,32,38)(H,33,36)
• InChIKey: IAUCSNXXANSGHO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18212500) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1cccc(C)c1NC(=O)C(c1ccccc1O)N(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is IAUCSNXXANSGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-20-13-12-14-21(2)26(20)33-28(36)27(23-17-10-11-18-25(23)35)34(6)29(37)24(19-22-15-8-7-9-16-22)32-30(38)39-31(3,4)5/h7-18,24,27,35H,19H2,1-6H3,(H,32,38)(H,33,36).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 531.65 g/mol, XLogP of 5.28, 8 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-hydroxyphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18212500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).