tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H43N3O4 — CID 18215725

About tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215725) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215725
• Molecular Formula: C36H43N3O4
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.33
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C36H43N3O4/c1-10-26-19-21-28(22-20-26)31(32(40)38-30-24(2)15-14-16-25(30)3)39(35(4,5)6)33(41)29(23-27-17-12-11-13-18-27)37-34(42)43-36(7,8)9/h1,11-22,29,31H,23H2,2-9H3,(H,37,42)(H,38,40)
• InChIKey: GJIIWZJUENNCMK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	6.73
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-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215725) is tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is GJIIWZJUENNCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O4/c1-10-26-19-21-28(22-20-26)31(32(40)38-30-24(2)15-14-16-25(30)3)39(35(4,5)6)33(41)29(23-27-17-12-11-13-18-27)37-34(42)43-36(7,8)9/h1,11-22,29,31H,23H2,2-9H3,(H,37,42)(H,38,40).

What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 581.76 g/mol, XLogP of 6.73, 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-[tert-butyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).