3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid

C39H40F2N6O4 — CID 171078965

About 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid

3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid (PubChem CID 171078965) has the molecular formula C39H40F2N6O4 and a molecular weight of 694.78 g/mol. Its IUPAC name is 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid
• PubChem CID: 171078965
• Molecular Formula: C39H40F2N6O4
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.31
• IUPAC Name: 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1cccc(C2(C)CCC(C)(C)COc3ccnn3Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O
• InChI: InChI=1S/C39H40F2N6O4/c1-23(36(48)49)17-24-7-6-8-25(18-24)39(4)14-13-38(2,3)22-50-33-12-16-43-47(33)21-29-27-11-15-42-32(27)20-31(41)34(29)51-26-9-10-30(40)28(19-26)35-44-37(39)45-46(35)5/h6-12,15-16,18-20,23,42H,13-14,17,21-22H2,1-5H3,(H,48,49)
• InChIKey: BEWVTMJNLSZJOP-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 120.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid (CID 171078965) is 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid is CC(Cc1cccc(C2(C)CCC(C)(C)COc3ccnn3Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3nc2nn3C)c1)C(=O)O.

What is the InChIKey of 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid?

The InChIKey is BEWVTMJNLSZJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N6O4/c1-23(36(48)49)17-24-7-6-8-25(18-24)39(4)14-13-38(2,3)22-50-33-12-16-43-47(33)21-29-27-11-15-42-32(27)20-31(41)34(29)51-26-9-10-30(40)28(19-26)35-44-37(39)45-46(35)5/h6-12,15-16,18-20,23,42H,13-14,17,21-22H2,1-5H3,(H,48,49).

What are the key properties of 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid?

3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 694.78 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(25,31-difluoro-3,6,9,9-tetramethyl-11,27-dioxa-3,4,15,16,22,33-hexazahexacyclo[26.3.1.12,5.012,16.018,26.019,23]tritriaconta-1(31),2(33),4,12,14,18,20,23,25,28(32),29-undecaen-6-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171078965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).