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

C31H37N3O7 — CID 18069067

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

methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18069067) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• PubChem CID: 18069067
• Molecular Formula: C31H37N3O7
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.26
• IUPAC Name: methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• SMILES: C#Cc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CCC2)cc1
• InChI: InChI=1S/C31H37N3O7/c1-6-20-10-14-22(15-11-20)27(28(37)32-19-26(36)40-5)34(23-8-7-9-23)29(38)25(33-30(39)41-31(2,3)4)18-21-12-16-24(35)17-13-21/h1,10-17,23,25,27,35H,7-9,18-19H2,2-5H3,(H,32,37)(H,33,39)
• InChIKey: HRBNFBHVACCFNE-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	3.22
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 methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (CID 18069067) is methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

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

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

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

The InChIKey is HRBNFBHVACCFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-6-20-10-14-22(15-11-20)27(28(37)32-19-26(36)40-5)34(23-8-7-9-23)29(38)25(33-30(39)41-31(2,3)4)18-21-12-16-24(35)17-13-21/h1,10-17,23,25,27,35H,7-9,18-19H2,2-5H3,(H,32,37)(H,33,39).

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

methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 563.65 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18069067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).