2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid

C34H18N8O4 — CID 135623181

About 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid (PubChem CID 135623181) has the molecular formula C34H18N8O4 and a molecular weight of 602.57 g/mol. Its IUPAC name is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid.

Molecular Properties

• Compound Name: 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid
• PubChem CID: 135623181
• Molecular Formula: C34H18N8O4
• Molecular Weight: 602.57 g/mol
• Exact Mass: 602.15
• IUPAC Name: 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid
• SMILES: O=C(O)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1C(=O)O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
• InChI: InChI=1S/C34H18N8O4/c43-33(44)22-14-13-21-23(24(22)34(45)46)32-41-30-20-12-6-5-11-19(20)28(39-30)37-26-16-8-2-1-7-15(16)25(35-26)36-27-17-9-3-4-10-18(17)29(38-27)40-31(21)42-32/h1-14H,(H,43,44)(H,45,46)(H2,35,36,37,38,39,40,41,42)
• InChIKey: YPNBQIGSERUUIW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 183.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid?

The IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid (CID 135623181) is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid.

What is the SMILES notation for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid?

The canonical SMILES for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid is O=C(O)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1C(=O)O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.

What is the InChIKey of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid?

The InChIKey is YPNBQIGSERUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N8O4/c43-33(44)22-14-13-21-23(24(22)34(45)46)32-41-30-20-12-6-5-11-19(20)28(39-30)37-26-16-8-2-1-7-15(16)25(35-26)36-27-17-9-3-4-10-18(17)29(38-27)40-31(21)42-32/h1-14H,(H,43,44)(H,45,46)(H2,35,36,37,38,39,40,41,42).

What are the key properties of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid?

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid has a molecular weight of 602.57 g/mol, XLogP of 6.27, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6-dicarboxylic acid is sourced from PubChem (CID 135623181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).