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

C33H41N3O7 — CID 18069066

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

ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18069066) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18069066
• Molecular Formula: C33H41N3O7
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.29
• IUPAC Name: ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CCC2)cc1
• InChI: InChI=1S/C33H41N3O7/c1-6-22-11-15-24(16-12-22)29(30(39)34-20-19-28(38)42-7-2)36(25-9-8-10-25)31(40)27(35-32(41)43-33(3,4)5)21-23-13-17-26(37)18-14-23/h1,11-18,25,27,29,37H,7-10,19-21H2,2-5H3,(H,34,39)(H,35,41)
• InChIKey: WMNQLMDHJNDLGK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (CID 18069066) is ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CCC2)cc1.

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

The InChIKey is WMNQLMDHJNDLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-6-22-11-15-24(16-12-22)29(30(39)34-20-19-28(38)42-7-2)36(25-9-8-10-25)31(40)27(35-32(41)43-33(3,4)5)21-23-13-17-26(37)18-14-23/h1,11-18,25,27,29,37H,7-10,19-21H2,2-5H3,(H,34,39)(H,35,41).

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

ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 591.71 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18069066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).