ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate

C31H36N4O7 — CID 18067371

About ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18067371) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18067371
• Molecular Formula: C31H36N4O7
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.26
• IUPAC Name: ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CC#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H36N4O7/c1-6-22-10-8-9-11-24(22)27(28(38)33-18-16-26(37)41-7-2)35(19-17-32)29(39)25(34-30(40)42-31(3,4)5)20-21-12-14-23(36)15-13-21/h1,8-15,25,27,36H,7,16,18-20H2,2-5H3,(H,33,38)(H,34,40)
• InChIKey: XOADFRJVRYGAIV-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (CID 18067371) is ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CC#N)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate?

The InChIKey is XOADFRJVRYGAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-6-22-10-8-9-11-24(22)27(28(38)33-18-16-26(37)41-7-2)35(19-17-32)29(39)25(34-30(40)42-31(3,4)5)20-21-12-14-23(36)15-13-21/h1,8-15,25,27,36H,7,16,18-20H2,2-5H3,(H,33,38)(H,34,40).

What are the key properties of ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 576.65 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18067371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).