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

C41H55N3O7 — CID 18211122

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

tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18211122) has the molecular formula C41H55N3O7 and a molecular weight of 701.91 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18211122
• Molecular Formula: C41H55N3O7
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.40
• IUPAC Name: tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1
• InChI: InChI=1S/C41H55N3O7/c1-11-41(9,10)44(36(47)32(43-38(49)51-40(6,7)8)25-29-19-23-31(45)24-20-29)34(30-21-17-27(2)18-22-30)35(46)42-33(37(48)50-39(3,4)5)26-28-15-13-12-14-16-28/h12-24,32-34,45H,11,25-26H2,1-10H3,(H,42,46)(H,43,49)
• InChIKey: MICKGDGGOUBRPO-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18211122) is tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-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]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCC(C)(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1.

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

The InChIKey is MICKGDGGOUBRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O7/c1-11-41(9,10)44(36(47)32(43-38(49)51-40(6,7)8)25-29-19-23-31(45)24-20-29)34(30-21-17-27(2)18-22-30)35(46)42-33(37(48)50-39(3,4)5)26-28-15-13-12-14-16-28/h12-24,32-34,45H,11,25-26H2,1-10H3,(H,42,46)(H,43,49).

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

tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 701.91 g/mol, XLogP of 6.96, 13 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]-(2-methylbutan-2-yl)amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18211122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).