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

C42H55N3O7 — CID 18210912

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

tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18210912) has the molecular formula C42H55N3O7 and a molecular weight of 713.92 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18210912
• Molecular Formula: C42H55N3O7
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.40
• IUPAC Name: tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C42H55N3O7/c1-9-11-15-25-45(38(48)34(44-40(50)52-42(6,7)8)27-31-21-23-33(46)24-22-31)36(32-20-16-19-29(10-2)26-32)37(47)43-35(39(49)51-41(3,4)5)28-30-17-13-12-14-18-30/h10,12-14,16-24,26,34-36,46H,2,9,11,15,25,27-28H2,1,3-8H3,(H,43,47)(H,44,50)
• InChIKey: KRPAFMGYGBGHBH-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	7.30
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-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate (CID 18210912) is tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1.

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

The InChIKey is KRPAFMGYGBGHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N3O7/c1-9-11-15-25-45(38(48)34(44-40(50)52-42(6,7)8)27-31-21-23-33(46)24-22-31)36(32-20-16-19-29(10-2)26-32)37(47)43-35(39(49)51-41(3,4)5)28-30-17-13-12-14-18-30/h10,12-14,16-24,26,34-36,46H,2,9,11,15,25,27-28H2,1,3-8H3,(H,43,47)(H,44,50).

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

tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 713.92 g/mol, XLogP of 7.30, 16 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-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18210912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).