3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

C40H41F2N5O3 — CID 171079534

About 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (PubChem CID 171079534) has the molecular formula C40H41F2N5O3 and a molecular weight of 677.80 g/mol. Its IUPAC name is 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
• PubChem CID: 171079534
• Molecular Formula: C40H41F2N5O3
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.32
• IUPAC Name: 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
• SMILES: Cn1cc2nc1Cc1c(c(F)cc3[nH]ccc13)Oc1ccc(F)c(c1)-c1ncc([nH]1)C(C)(c1cccc(CCC(=O)O)c1)CCCCC2(C)C
• InChI: InChI=1S/C40H41F2N5O3/c1-39(2)15-5-6-16-40(3,25-9-7-8-24(18-25)10-13-36(48)49)33-22-44-38(46-33)29-19-26(11-12-30(29)41)50-37-28(20-35-45-34(39)23-47(35)4)27-14-17-43-32(27)21-31(37)42/h7-9,11-12,14,17-19,21-23,43H,5-6,10,13,15-16,20H2,1-4H3,(H,44,46)(H,48,49)
• InChIKey: HQZDMDRQBROGGU-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 108.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (CID 171079534) is 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is Cn1cc2nc1Cc1c(c(F)cc3[nH]ccc13)Oc1ccc(F)c(c1)-c1ncc([nH]1)C(C)(c1cccc(CCC(=O)O)c1)CCCCC2(C)C.

What is the InChIKey of 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The InChIKey is HQZDMDRQBROGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N5O3/c1-39(2)15-5-6-16-40(3,25-9-7-8-24(18-25)10-13-36(48)49)33-22-44-38(46-33)29-19-26(11-12-30(29)41)50-37-28(20-35-45-34(39)23-47(35)4)27-14-17-43-32(27)21-31(37)42/h7-9,11-12,14,17-19,21-23,43H,5-6,10,13,15-16,20H2,1-4H3,(H,44,46)(H,48,49).

What are the key properties of 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid has a molecular weight of 677.80 g/mol, XLogP of 9.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 171079534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).