methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate

C30H49N3O6 — CID 18043177

About methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate (PubChem CID 18043177) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18043177
• Molecular Formula: C30H49N3O6
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.36
• IUPAC Name: methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
• SMILES: CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1
• InChI: InChI=1S/C30H49N3O6/c1-9-11-12-13-14-19-33(28(36)25(21(3)4)32-29(37)39-30(5,6)7)26(27(35)31-20-24(34)38-8)23-17-15-22(10-2)16-18-23/h15-18,21,25-26H,9-14,19-20H2,1-8H3,(H,31,35)(H,32,37)
• InChIKey: ODEHSRQXKZBQPP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	4.93
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-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate (CID 18043177) is methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate is CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCC(=O)OC)c1ccc(CC)cc1.

What is the InChIKey of methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

The InChIKey is ODEHSRQXKZBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-9-11-12-13-14-19-33(28(36)25(21(3)4)32-29(37)39-30(5,6)7)26(27(35)31-20-24(34)38-8)23-17-15-22(10-2)16-18-23/h15-18,21,25-26H,9-14,19-20H2,1-8H3,(H,31,35)(H,32,37).

What are the key properties of methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(4-ethylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate has a molecular weight of 547.74 g/mol, XLogP of 4.93, 15 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-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18043177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).