benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate

C35H40N8O3 — CID 118427993

About benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate

benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate (PubChem CID 118427993) has the molecular formula C35H40N8O3 and a molecular weight of 620.76 g/mol. Its IUPAC name is benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate.

Molecular Properties

• Compound Name: benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate
• PubChem CID: 118427993
• Molecular Formula: C35H40N8O3
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.32
• IUPAC Name: benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate
• SMILES: CN1CCCN(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC1=O)C(C(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C35H40N8O3/c1-40-16-7-17-41(2)33(44)24-43-19-18-42(23-31(43)34(45)46-25-26-8-4-3-5-9-26)22-27-10-6-11-29(20-27)38-35-36-15-14-30(39-35)28-12-13-32(40)37-21-28/h3-6,8-15,20-21,31H,7,16-19,22-25H2,1-2H3,(H,36,38,39)
• InChIKey: XTBIONMNIZQTDO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 107.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate?

The IUPAC name of benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate (CID 118427993) is benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate.

What is the SMILES notation for benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate?

The canonical SMILES for benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate is CN1CCCN(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC1=O)C(C(=O)OCc1ccccc1)C2.

What is the InChIKey of benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate?

The InChIKey is XTBIONMNIZQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O3/c1-40-16-7-17-41(2)33(44)24-43-19-18-42(23-31(43)34(45)46-25-26-8-4-3-5-9-26)22-27-10-6-11-29(20-27)38-35-36-15-14-30(39-35)28-12-13-32(40)37-21-28/h3-6,8-15,20-21,31H,7,16-19,22-25H2,1-2H3,(H,36,38,39).

What are the key properties of benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate?

benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate has a molecular weight of 620.76 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate is sourced from PubChem (CID 118427993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).