tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

C40H51N3O7 — CID 18067685

About tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18067685) has the molecular formula C40H51N3O7 and a molecular weight of 685.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18067685
• Molecular Formula: C40H51N3O7
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.37
• IUPAC Name: tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1
• InChI: InChI=1S/C40H51N3O7/c1-9-24-43(36(46)32(42-38(48)50-40(6,7)8)25-29-18-22-31(44)23-19-29)34(30-20-16-27(10-2)17-21-30)35(45)41-33(37(47)49-39(3,4)5)26-28-14-12-11-13-15-28/h9,11-23,32-34,44H,1,10,24-26H2,2-8H3,(H,41,45)(H,42,48)
• InChIKey: VQFCJSKRBYENRS-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (CID 18067685) is tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is C=CCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1.

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

The InChIKey is VQFCJSKRBYENRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O7/c1-9-24-43(36(46)32(42-38(48)50-40(6,7)8)25-29-18-22-31(44)23-19-29)34(30-20-16-27(10-2)17-21-30)35(45)41-33(37(47)49-39(3,4)5)26-28-14-12-11-13-15-28/h9,11-23,32-34,44H,1,10,24-26H2,2-8H3,(H,41,45)(H,42,48).

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

tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 685.86 g/mol, XLogP of 6.22, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-ethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18067685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).