tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H36ClN3O4 — CID 18213294

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213294) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18213294
• Molecular Formula: C33H36ClN3O4
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.24
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1c(C)cccc1C
• InChI: InChI=1S/C33H36ClN3O4/c1-8-37(31(39)26(20-24-17-10-9-11-18-24)35-32(40)41-33(5,6)7)29(27-21(2)14-12-15-22(27)3)30(38)36-28-23(4)16-13-19-25(28)34/h1,9-19,26,29H,20H2,2-7H3,(H,35,40)(H,36,38)
• InChIKey: JBYZYGPCCJIFLY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213294) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is JBYZYGPCCJIFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-8-37(31(39)26(20-24-17-10-9-11-18-24)35-32(40)41-33(5,6)7)29(27-21(2)14-12-15-22(27)3)30(38)36-28-23(4)16-13-19-25(28)34/h1,9-19,26,29H,20H2,2-7H3,(H,35,40)(H,36,38).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 574.12 g/mol, XLogP of 6.50, 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-chloro-6-methylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).