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

C36H43N3O4 — CID 18216310

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

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216310) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18216310
• Molecular Formula: C36H43N3O4
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.33
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C36H43N3O4/c1-9-26(5)39(34(41)30(23-27-19-12-11-13-20-27)37-35(42)43-36(6,7)8)32(29-22-15-14-21-28(29)10-2)33(40)38-31-24(3)17-16-18-25(31)4/h2,11-22,26,30,32H,9,23H2,1,3-8H3,(H,37,42)(H,38,40)
• InChIKey: MUOVISIQCDIEAZ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• 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-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216310) is tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1c(C)cccc1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is MUOVISIQCDIEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O4/c1-9-26(5)39(34(41)30(23-27-19-12-11-13-20-27)37-35(42)43-36(6,7)8)32(29-22-15-14-21-28(29)10-2)33(40)38-31-24(3)17-16-18-25(31)4/h2,11-22,26,30,32H,9,23H2,1,3-8H3,(H,37,42)(H,38,40).

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

tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 581.76 g/mol, XLogP of 6.73, 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-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).