tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

C33H43N3O6 — CID 18010160

About tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18010160) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18010160
• Molecular Formula: C33H43N3O6
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.32
• IUPAC Name: tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C
• InChI: InChI=1S/C33H43N3O6/c1-11-36(29(38)23(4)34-31(40)42-33(8,9)10)27(25-18-17-21(2)19-22(25)3)28(37)35-26(30(39)41-32(5,6)7)20-24-15-13-12-14-16-24/h1,12-19,23,26-27H,20H2,2-10H3,(H,34,40)(H,35,37)
• InChIKey: ZJHCMZJNRNWSRY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18010160) is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is C#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is ZJHCMZJNRNWSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-11-36(29(38)23(4)34-31(40)42-33(8,9)10)27(25-18-17-21(2)19-22(25)3)28(37)35-26(30(39)41-32(5,6)7)20-24-15-13-12-14-16-24/h1,12-19,23,26-27H,20H2,2-10H3,(H,34,40)(H,35,37).

What are the key properties of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 577.72 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18010160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).