tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C39H48N4O7 — CID 18067490

About tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18067490) has the molecular formula C39H48N4O7 and a molecular weight of 684.83 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18067490
• Molecular Formula: C39H48N4O7
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.35
• IUPAC Name: tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1cccc(C)c1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H48N4O7/c1-25-13-12-14-26(2)32(25)33(34(45)41-31(36(47)49-38(3,4)5)24-27-15-10-9-11-16-27)43(22-21-40)35(46)30(42-37(48)50-39(6,7)8)23-28-17-19-29(44)20-18-28/h9-20,30-31,33,44H,22-24H2,1-8H3,(H,41,45)(H,42,48)
• InChIKey: FYNAXQZZLJGHSC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18067490) is tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1cccc(C)c1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is FYNAXQZZLJGHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O7/c1-25-13-12-14-26(2)32(25)33(34(45)41-31(36(47)49-38(3,4)5)24-27-15-10-9-11-16-27)43(22-21-40)35(46)30(42-37(48)50-39(6,7)8)23-28-17-19-29(44)20-18-28/h9-20,30-31,33,44H,22-24H2,1-8H3,(H,41,45)(H,42,48).

What are the key properties of tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 684.83 g/mol, XLogP of 5.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18067490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).