2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide

C36H50N6O8 — CID 54223417

About 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide

2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide (PubChem CID 54223417) has the molecular formula C36H50N6O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide.

Molecular Properties

• Compound Name: 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
• PubChem CID: 54223417
• Molecular Formula: C36H50N6O8
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.37
• IUPAC Name: 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
• SMILES: CCC(C)C1NC(=O)C(NCC(O)C2Cc3ccc(cc3)OCCCC(=O)NC(CC(N)=O)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O
• InChI: InChI=1S/C36H50N6O8/c1-3-22(2)33-36(48)38-15-5-17-50-26-13-9-24(10-14-26)19-28(34(46)42-33)39-21-30(43)27-18-23-7-11-25(12-8-23)49-16-4-6-32(45)40-29(20-31(37)44)35(47)41-27/h7-14,22,27-30,33,39,43H,3-6,15-21H2,1-2H3,(H2,37,44)(H,38,48)(H,40,45)(H,41,47)(H,42,46)
• InChIKey: QEEVYMXZCLMCON-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 210.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide?

The IUPAC name of 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide (CID 54223417) is 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide.

What is the SMILES notation for 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide?

The canonical SMILES for 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide is CCC(C)C1NC(=O)C(NCC(O)C2Cc3ccc(cc3)OCCCC(=O)NC(CC(N)=O)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O.

What is the InChIKey of 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide?

The InChIKey is QEEVYMXZCLMCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O8/c1-3-22(2)33-36(48)38-15-5-17-50-26-13-9-24(10-14-26)19-28(34(46)42-33)39-21-30(43)27-18-23-7-11-25(12-8-23)49-16-4-6-32(45)40-29(20-31(37)44)35(47)41-27/h7-14,22,27-30,33,39,43H,3-6,15-21H2,1-2H3,(H2,37,44)(H,38,48)(H,40,45)(H,41,47)(H,42,46).

What are the key properties of 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide?

2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide has a molecular weight of 694.83 g/mol, XLogP of 0.24, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide is sourced from PubChem (CID 54223417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).