methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate

C31H41N3O7 — CID 18069217

About methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18069217) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18069217
• Molecular Formula: C31H41N3O7
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C31H41N3O7/c1-19-10-11-20(2)24(16-19)27(28(37)32-18-26(36)40-6)34(22-8-7-9-22)29(38)25(33-30(39)41-31(3,4)5)17-21-12-14-23(35)15-13-21/h10-16,22,25,27,35H,7-9,17-18H2,1-6H3,(H,32,37)(H,33,39)
• InChIKey: KSXBMPNDHDZIFJ-UHFFFAOYSA-N
• XLogP: 3.86
• 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	567.68
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2,5-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate (CID 18069217) is methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is KSXBMPNDHDZIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-19-10-11-20(2)24(16-19)27(28(37)32-18-26(36)40-6)34(22-8-7-9-22)29(38)25(33-30(39)41-31(3,4)5)17-21-12-14-23(35)15-13-21/h10-16,22,25,27,35H,7-9,17-18H2,1-6H3,(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-(2,5-dimethylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 567.68 g/mol, XLogP of 3.86, 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-(2,5-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18069217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).