methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

C26H37N3O6 — CID 18021622

About methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (PubChem CID 18021622) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18021622
• Molecular Formula: C26H37N3O6
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.27
• IUPAC Name: methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• SMILES: C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C
• InChI: InChI=1S/C26H37N3O6/c1-10-17(4)21(28-25(33)35-26(6,7)8)24(32)29(11-2)22(23(31)27-15-20(30)34-9)19-14-16(3)12-13-18(19)5/h2,12-14,17,21-22H,10,15H2,1,3-9H3,(H,27,31)(H,28,33)
• InChIKey: PHWVPOFLBZWRDR-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	2.99
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 methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (CID 18021622) is methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C.

What is the InChIKey of methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The InChIKey is PHWVPOFLBZWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-10-17(4)21(28-25(33)35-26(6,7)8)24(32)29(11-2)22(23(31)27-15-20(30)34-9)19-14-16(3)12-13-18(19)5/h2,12-14,17,21-22H,10,15H2,1,3-9H3,(H,27,31)(H,28,33).

What are the key properties of methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 487.60 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18021622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).