methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate

C30H37N3O7 — CID 165423001

About methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate

methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate (PubChem CID 165423001) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate
• PubChem CID: 165423001
• Molecular Formula: C30H37N3O7
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.26
• IUPAC Name: methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate
• SMILES: COC(=O)CCCC(=O)N1CCCOc2cccc(c2)C2c3ccc(cc3CCN2C(=O)CNC(C)=O)OCC1
• InChI: InChI=1S/C30H37N3O7/c1-21(34)31-20-28(36)33-14-12-22-18-25-10-11-26(22)30(33)23-6-3-7-24(19-23)39-16-5-13-32(15-17-40-25)27(35)8-4-9-29(37)38-2/h3,6-7,10-11,18-19,30H,4-5,8-9,12-17,20H2,1-2H3,(H,31,34)
• InChIKey: DETCKCUDRLAZDK-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate?

The IUPAC name of methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate (CID 165423001) is methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate?

The canonical SMILES for methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCCOc2cccc(c2)C2c3ccc(cc3CCN2C(=O)CNC(C)=O)OCC1.

What is the InChIKey of methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate?

The InChIKey is DETCKCUDRLAZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-21(34)31-20-28(36)33-14-12-22-18-25-10-11-26(22)30(33)23-6-3-7-24(19-23)39-16-5-13-32(15-17-40-25)27(35)8-4-9-29(37)38-2/h3,6-7,10-11,18-19,30H,4-5,8-9,12-17,20H2,1-2H3,(H,31,34).

What are the key properties of methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate?

methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate has a molecular weight of 551.64 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-(2-acetamidoacetyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-14-yl]-5-oxopentanoate is sourced from PubChem (CID 165423001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).