methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate

C35H51N3O7 — CID 18212459

About methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate

methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate (PubChem CID 18212459) has the molecular formula C35H51N3O7 and a molecular weight of 625.81 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate
• PubChem CID: 18212459
• Molecular Formula: C35H51N3O7
• Molecular Weight: 625.81 g/mol
• Exact Mass: 625.37
• IUPAC Name: methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate
• SMILES: CCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C
• InChI: InChI=1S/C35H51N3O7/c1-8-9-10-11-12-13-20-38(31(32(41)36-23-30(40)44-7)28-21-24(2)14-15-25(28)3)33(42)29(37-34(43)45-35(4,5)6)22-26-16-18-27(39)19-17-26/h14-19,21,29,31,39H,8-13,20,22-23H2,1-7H3,(H,36,41)(H,37,43)
• InChIKey: NKLBNOHPTPVXHY-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate (CID 18212459) is methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate is CCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C.

What is the InChIKey of methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate?

The InChIKey is NKLBNOHPTPVXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O7/c1-8-9-10-11-12-13-20-38(31(32(41)36-23-30(40)44-7)28-21-24(2)14-15-25(28)3)33(42)29(37-34(43)45-35(4,5)6)22-26-16-18-27(39)19-17-26/h14-19,21,29,31,39H,8-13,20,22-23H2,1-7H3,(H,36,41)(H,37,43).

What are the key properties of methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate?

methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate has a molecular weight of 625.81 g/mol, XLogP of 5.66, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]acetate is sourced from PubChem (CID 18212459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).