methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

C28H41N3O6 — CID 18014347

About methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (PubChem CID 18014347) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18014347
• Molecular Formula: C28H41N3O6
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• SMILES: C#Cc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
• InChI: InChI=1S/C28H41N3O6/c1-10-21-13-15-22(16-14-21)24(25(33)29-17-23(32)36-9)31(19(4)12-11-18(2)3)26(34)20(5)30-27(35)37-28(6,7)8/h1,13-16,18-20,24H,11-12,17H2,2-9H3,(H,29,33)(H,30,35)
• InChIKey: BGKRYZGFXNJYOK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (CID 18014347) is methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is C#Cc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.

What is the InChIKey of methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The InChIKey is BGKRYZGFXNJYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6/c1-10-21-13-15-22(16-14-21)24(25(33)29-17-23(32)36-9)31(19(4)12-11-18(2)3)26(34)20(5)30-27(35)37-28(6,7)8/h1,13-16,18-20,24H,11-12,17H2,2-9H3,(H,29,33)(H,30,35).

What are the key properties of methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate has a molecular weight of 515.65 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18014347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).