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

C33H37N3O4 — CID 18212605

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18212605) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18212605
• Molecular Formula: C33H37N3O4
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.28
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(C)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H37N3O4/c1-8-25-19-12-13-20-26(25)29(30(37)35-28-22(2)15-14-16-23(28)3)36(7)31(38)27(21-24-17-10-9-11-18-24)34-32(39)40-33(4,5)6/h1,9-20,27,29H,21H2,2-7H3,(H,34,39)(H,35,37)
• InChIKey: WIAQHHKCTHDDSO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18212605) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-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-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)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-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is WIAQHHKCTHDDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-8-25-19-12-13-20-26(25)29(30(37)35-28-22(2)15-14-16-23(28)3)36(7)31(38)27(21-24-17-10-9-11-18-24)34-32(39)40-33(4,5)6/h1,9-20,27,29H,21H2,2-7H3,(H,34,39)(H,35,37).

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 539.68 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18212605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).