methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

C28H45N3O6 — CID 18014677

About methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (PubChem CID 18014677) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18014677
• Molecular Formula: C28H45N3O6
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• SMILES: CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1
• InChI: InChI=1S/C28H45N3O6/c1-8-10-11-12-13-18-31(26(34)20(3)30-27(35)37-28(4,5)6)24(25(33)29-19-23(32)36-7)22-16-14-21(9-2)15-17-22/h14-17,20,24H,8-13,18-19H2,1-7H3,(H,29,33)(H,30,35)
• InChIKey: QNOWSMRDFDDLDU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (CID 18014677) is methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1.

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

The InChIKey is QNOWSMRDFDDLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-8-10-11-12-13-18-31(26(34)20(3)30-27(35)37-28(4,5)6)24(25(33)29-19-23(32)36-7)22-16-14-21(9-2)15-17-22/h14-17,20,24H,8-13,18-19H2,1-7H3,(H,29,33)(H,30,35).

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

methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate has a molecular weight of 519.68 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18014677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).