tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate

C44H61N3O7 — CID 18212232

About tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18212232) has the molecular formula C44H61N3O7 and a molecular weight of 743.99 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18212232
• Molecular Formula: C44H61N3O7
• Molecular Weight: 743.99 g/mol
• Exact Mass: 743.45
• IUPAC Name: tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C
• InChI: InChI=1S/C44H61N3O7/c1-9-10-11-12-13-19-28-47(40(50)36(46-42(52)54-44(6,7)8)29-33-24-26-34(48)27-25-33)38(35-23-18-17-20-31(35)2)39(49)45-37(41(51)53-43(3,4)5)30-32-21-15-14-16-22-32/h14-18,20-27,36-38,48H,9-13,19,28-30H2,1-8H3,(H,45,49)(H,46,52)
• InChIKey: RAIZZDQOQGGECL-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.99
LogP ≤ 5	8.14
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 tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18212232) is tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCCCCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1C.

What is the InChIKey of tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is RAIZZDQOQGGECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N3O7/c1-9-10-11-12-13-19-28-47(40(50)36(46-42(52)54-44(6,7)8)29-33-24-26-34(48)27-25-33)38(35-23-18-17-20-31(35)2)39(49)45-37(41(51)53-43(3,4)5)30-32-21-15-14-16-22-32/h14-18,20-27,36-38,48H,9-13,19,28-30H2,1-8H3,(H,45,49)(H,46,52).

What are the key properties of tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 743.99 g/mol, XLogP of 8.14, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18212232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).