methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate

C33H47N3O8 — CID 18212189

About methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate (PubChem CID 18212189) has the molecular formula C33H47N3O8 and a molecular weight of 613.75 g/mol. Its IUPAC name is methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18212189
• Molecular Formula: C33H47N3O8
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.34
• IUPAC Name: methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate
• SMILES: CCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)c(C)c1
• InChI: InChI=1S/C33H47N3O8/c1-7-8-9-10-11-18-36(29(30(40)34-21-28(39)43-6)24-14-17-27(38)22(2)19-24)31(41)26(35-32(42)44-33(3,4)5)20-23-12-15-25(37)16-13-23/h12-17,19,26,29,37-38H,7-11,18,20-21H2,1-6H3,(H,34,40)(H,35,42)
• InChIKey: IANFMJFOJFOONF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate (CID 18212189) is methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate is CCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(O)c(C)c1.

What is the InChIKey of methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

The InChIKey is IANFMJFOJFOONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O8/c1-7-8-9-10-11-18-36(29(30(40)34-21-28(39)43-6)24-14-17-27(38)22(2)19-24)31(41)26(35-32(42)44-33(3,4)5)20-23-12-15-25(37)16-13-23/h12-17,19,26,29,37-38H,7-11,18,20-21H2,1-6H3,(H,34,40)(H,35,42).

What are the key properties of methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate has a molecular weight of 613.75 g/mol, XLogP of 4.67, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18212189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).