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

C35H41N3O4 — CID 18214600

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18214600) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18214600
• Molecular Formula: C35H41N3O4
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.31
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(CCC)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H41N3O4/c1-8-22-38(33(40)29(23-26-18-11-10-12-19-26)36-34(41)42-35(5,6)7)31(28-21-14-13-20-27(28)9-2)32(39)37-30-24(3)16-15-17-25(30)4/h2,10-21,29,31H,8,22-23H2,1,3-7H3,(H,36,41)(H,37,39)
• InChIKey: UPWNYZQBQIQADP-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	6.34
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]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18214600) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-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]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

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

The InChIKey is UPWNYZQBQIQADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-8-22-38(33(40)29(23-26-18-11-10-12-19-26)36-34(41)42-35(5,6)7)31(28-21-14-13-20-27(28)9-2)32(39)37-30-24(3)16-15-17-25(30)4/h2,10-21,29,31H,8,22-23H2,1,3-7H3,(H,36,41)(H,37,39).

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

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 567.73 g/mol, XLogP of 6.34, 10 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]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18214600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).