3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

C37H36F2N6O3S — CID 171079324

About 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid

3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (PubChem CID 171079324) has the molecular formula C37H36F2N6O3S and a molecular weight of 682.80 g/mol. Its IUPAC name is 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
• PubChem CID: 171079324
• Molecular Formula: C37H36F2N6O3S
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.25
• IUPAC Name: 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
• SMILES: CC1(C)CCCCC(c2cccc(CCC(=O)O)c2)n2ccc(n2)-c2cc(ccc2F)S(=O)c2c(F)cc3[nH]ccc3c2Cn2cc1nn2
• InChI: InChI=1S/C37H36F2N6O3S/c1-37(2)15-4-3-8-33(24-7-5-6-23(18-24)9-12-35(46)47)45-17-14-31(42-45)27-19-25(10-11-29(27)38)49(48)36-28(21-44-22-34(37)41-43-44)26-13-16-40-32(26)20-30(36)39/h5-7,10-11,13-14,16-20,22,33,40H,3-4,8-9,12,15,21H2,1-2H3,(H,46,47)
• InChIKey: FUXNSMDVHKVNIM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid (CID 171079324) is 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(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-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is CC1(C)CCCCC(c2cccc(CCC(=O)O)c2)n2ccc(n2)-c2cc(ccc2F)S(=O)c2c(F)cc3[nH]ccc3c2Cn2cc1nn2.

What is the InChIKey of 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

The InChIKey is FUXNSMDVHKVNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6O3S/c1-37(2)15-4-3-8-33(24-7-5-6-23(18-24)9-12-35(46)47)45-17-14-31(42-45)27-19-25(10-11-29(27)38)49(48)36-28(21-44-22-34(37)41-43-44)26-13-16-40-32(26)20-30(36)39/h5-7,10-11,13-14,16-20,22,33,40H,3-4,8-9,12,15,21H2,1-2H3,(H,46,47).

What are the key properties of 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid?

3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid has a molecular weight of 682.80 g/mol, XLogP of 7.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(24,30-difluoro-11,11-dimethyl-26-oxo-26λ4-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 171079324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).