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

C43H59N3O7 — CID 18212202

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

tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 18212202) has the molecular formula C43H59N3O7 and a molecular weight of 729.96 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
• PubChem CID: 18212202
• Molecular Formula: C43H59N3O7
• Molecular Weight: 729.96 g/mol
• Exact Mass: 729.44
• IUPAC Name: tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]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)c1ccccc1
• InChI: InChI=1S/C43H59N3O7/c1-8-9-10-11-12-19-28-46(39(49)35(45-41(51)53-43(5,6)7)29-32-24-26-34(47)27-25-32)37(33-22-17-14-18-23-33)38(48)44-36(40(50)52-42(2,3)4)30-31-20-15-13-16-21-31/h13-18,20-27,35-37,47H,8-12,19,28-30H2,1-7H3,(H,44,48)(H,45,51)
• InChIKey: ZTAWTZFVGGRRPD-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.96
LogP ≤ 5	7.83
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-phenylacetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]amino]-3-phenylpropanoate (CID 18212202) is tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]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-phenylacetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]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)c1ccccc1.

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

The InChIKey is ZTAWTZFVGGRRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N3O7/c1-8-9-10-11-12-19-28-46(39(49)35(45-41(51)53-43(5,6)7)29-32-24-26-34(47)27-25-32)37(33-22-17-14-18-23-33)38(48)44-36(40(50)52-42(2,3)4)30-31-20-15-13-16-21-31/h13-18,20-27,35-37,47H,8-12,19,28-30H2,1-7H3,(H,44,48)(H,45,51).

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

tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 729.96 g/mol, XLogP of 7.83, 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-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18212202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).