3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

C37H35F2N5O3 — CID 176852481

About 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (PubChem CID 176852481) has the molecular formula C37H35F2N5O3 and a molecular weight of 635.72 g/mol. Its IUPAC name is 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
• PubChem CID: 176852481
• Molecular Formula: C37H35F2N5O3
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.27
• IUPAC Name: 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
• SMILES: CC1(c2cccc(CCC(=O)O)c2)CCCCCc2cnn(c2)Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2
• InChI: InChI=1S/C37H35F2N5O3/c1-37(25-8-5-7-23(16-25)9-12-34(45)46)14-4-2-3-6-24-19-42-44(21-24)22-29-27-13-15-40-32(27)18-31(39)35(29)47-26-10-11-30(38)28(17-26)36-41-20-33(37)43-36/h5,7-8,10-11,13,15-21,40H,2-4,6,9,12,14,22H2,1H3,(H,41,43)(H,45,46)
• InChIKey: KPQYMVWNPGXZAH-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 108.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	8.31
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-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (CID 176852481) is 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is CC1(c2cccc(CCC(=O)O)c2)CCCCCc2cnn(c2)Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc1[nH]2.

What is the InChIKey of 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The InChIKey is KPQYMVWNPGXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F2N5O3/c1-37(25-8-5-7-23(16-25)9-12-34(45)46)14-4-2-3-6-24-19-42-44(21-24)22-29-27-13-15-40-32(27)18-31(39)35(29)47-26-10-11-30(38)28(17-26)36-41-20-33(37)43-36/h5,7-8,10-11,13,15-21,40H,2-4,6,9,12,14,22H2,1H3,(H,41,43)(H,45,46).

What are the key properties of 3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid has a molecular weight of 635.72 g/mol, XLogP of 8.31, 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-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 176852481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).