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

C32H43N3O7 — CID 18069006

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

ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18069006) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18069006
• Molecular Formula: C32H43N3O7
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.31
• IUPAC Name: ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C32H43N3O7/c1-6-41-27(37)17-18-33-29(38)28(23-10-7-9-21(2)19-23)35(24-11-8-12-24)30(39)26(34-31(40)42-32(3,4)5)20-22-13-15-25(36)16-14-22/h7,9-10,13-16,19,24,26,28,36H,6,8,11-12,17-18,20H2,1-5H3,(H,33,38)(H,34,40)
• InChIKey: WEAURDHRRPIOCO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18069006) is ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)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-(3-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CCC1.

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

The InChIKey is WEAURDHRRPIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-6-41-27(37)17-18-33-29(38)28(23-10-7-9-21(2)19-23)35(24-11-8-12-24)30(39)26(34-31(40)42-32(3,4)5)20-22-13-15-25(36)16-14-22/h7,9-10,13-16,19,24,26,28,36H,6,8,11-12,17-18,20H2,1-5H3,(H,33,38)(H,34,40).

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

ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 581.71 g/mol, XLogP of 4.33, 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-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18069006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).